Ranatachykinin C

Details

• Internal ID: 4a0e1780-3a95-41d1-9c1f-d66924b59aac
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES (Canonical): CCC(C)C(C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(CC(=O)N)NC(=O)C(CC3=CN=CN3)N
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CN=CN3)N
• InChI: InChI=1S/C49H76N14O12S/c1-7-27(4)40(48(74)54-23-39(66)57-33(18-26(2)3)44(70)58-32(41(52)67)15-17-76-6)62-45(71)34(19-29-12-9-8-10-13-29)59-46(72)36(24-64)61-42(68)28(5)56-47(73)37-14-11-16-63(37)49(75)35(21-38(51)65)60-43(69)31(50)20-30-22-53-25-55-30/h8-10,12-13,22,25-28,31-37,40,64H,7,11,14-21,23-24,50H2,1-6H3,(H2,51,65)(H2,52,67)(H,53,55)(H,54,74)(H,56,73)(H,57,66)(H,58,70)(H,59,72)(H,60,69)(H,61,68)(H,62,71)/t27-,28-,31-,32-,33-,34-,35-,36-,37-,40-/m0/s1
• InChI Key: LVFJZDFXJABCGT-ZEQGLLOKSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₆N₁₄O₁₂S
• Molecular Weight: 1085.30 g/mol
• Exact Mass: 1084.54878509 g/mol
• Topological Polar Surface Area (TPSA): 440.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -3.76
• H-Bond Acceptor: 15
• H-Bond Donor: 13
• Rotatable Bonds: 32

Synonyms

• RTK C
• 135690-49-2
• RTK-C
• His-asn-pro-ala-ser-phe-ile-gly-leu-met-NH2
• CHEMBL263185
• Phyllomedusin, 1-L-histidine-4-L-alanine-5-L-serine-
• HisAsnProAlaSerPheIleGlyLeuMet
• BDBM50087852

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9036	90.36%
Caco-2	-	0.8715	87.15%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5401	54.01%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.8162	81.62%
OATP1B3 inhibitior	+	0.9283	92.83%
MATE1 inhibitior	-	0.8621	86.21%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9792	97.92%
P-glycoprotein inhibitior	+	0.7441	74.41%
P-glycoprotein substrate	+	0.8761	87.61%
CYP3A4 substrate	+	0.7381	73.81%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8389	83.89%
CYP3A4 inhibition	-	0.8424	84.24%
CYP2C9 inhibition	-	0.8645	86.45%
CYP2C19 inhibition	-	0.8632	86.32%
CYP2D6 inhibition	-	0.9125	91.25%
CYP1A2 inhibition	-	0.9001	90.01%
CYP2C8 inhibition	+	0.7750	77.50%
CYP inhibitory promiscuity	-	0.9814	98.14%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6404	64.04%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.8984	89.84%
Skin irritation	-	0.7787	77.87%
Skin corrosion	-	0.9201	92.01%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6812	68.12%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5677	56.77%
skin sensitisation	-	0.8764	87.64%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8783	87.83%
Acute Oral Toxicity (c)	III	0.6400	64.00%
Estrogen receptor binding	+	0.7513	75.13%
Androgen receptor binding	+	0.6015	60.15%
Thyroid receptor binding	+	0.5785	57.85%
Glucocorticoid receptor binding	+	0.6410	64.10%
Aromatase binding	+	0.6977	69.77%
PPAR gamma	+	0.7051	70.51%
Honey bee toxicity	-	0.7095	70.95%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.7315	73.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	99.99%	89.63%
CHEMBL2581	P07339	Cathepsin D	99.97%	98.95%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	99.68%	98.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	99.48%	97.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.18%	96.09%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	98.68%	88.42%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.67%	97.23%
CHEMBL221	P23219	Cyclooxygenase-1	98.43%	90.17%
CHEMBL1255126	O15151	Protein Mdm4	98.34%	90.20%
CHEMBL2514	O95665	Neurotensin receptor 2	98.17%	100.00%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	97.29%	98.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.57%	93.56%
CHEMBL204	P00734	Thrombin	96.47%	96.01%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.83%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.78%	97.09%
CHEMBL236	P41143	Delta opioid receptor	95.23%	99.35%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	95.21%	91.81%
CHEMBL4123	P30989	Neurotensin receptor 1	94.85%	96.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	94.42%	93.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	94.34%	93.03%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	94.25%	98.94%
CHEMBL1873	P00750	Tissue-type plasminogen activator	93.98%	93.33%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	93.85%	97.43%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	93.53%	96.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.48%	90.71%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	92.46%	95.52%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	92.36%	99.77%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	92.09%	92.80%
CHEMBL237	P41145	Kappa opioid receptor	91.69%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.30%	94.45%
CHEMBL4801	P29466	Caspase-1	91.12%	96.85%
CHEMBL2535	P11166	Glucose transporter	91.09%	98.75%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	91.08%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.01%	97.14%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	89.81%	96.67%
CHEMBL3176	O43603	Galanin receptor 2	89.73%	98.89%
CHEMBL259	P32245	Melanocortin receptor 4	89.73%	95.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.26%	95.56%
CHEMBL3837	P07711	Cathepsin L	88.22%	96.61%
CHEMBL249	P25103	Neurokinin 1 receptor	86.95%	99.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.38%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.35%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.92%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	84.69%	91.19%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.92%	95.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.15%	96.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.06%	82.69%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	82.67%	82.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.39%	95.89%
CHEMBL255	P29275	Adenosine A2b receptor	82.07%	98.59%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.65%	89.33%
CHEMBL2327	P21452	Neurokinin 2 receptor	81.58%	98.89%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	81.33%	94.55%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.10%	93.10%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	80.18%	82.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9988742
• LOTUS: LTS0203840
• wikiData: Q105157829