[DMAdda5]MC-HilR

Details

• Internal ID: 1682a0b6-2678-4128-b47e-adfe0d0b6e08
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-8-[(2S)-2-methylbutyl]-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
• SMILES (Canonical): CCC(C)CC1C(=O)NC(C(C(=O)NC(C(=O)NC(C(C(=O)NC(CCC(=O)N(C(=C)C(=O)NC(C(=O)N1)C)C)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)O)C)CCCN=C(N)N)C)C(=O)O
• SMILES (Isomeric): CC[C@H](C)C[C@H]1C(=O)N[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N(C(=C)C(=O)N[C@@H](C(=O)N1)C)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)O)/C)CCCN=C(N)N)C)C(=O)O
• InChI: InChI=1S/C49H74N10O12/c1-10-26(2)24-37-46(67)58-40(48(70)71)30(6)42(63)55-35(17-14-22-52-49(50)51)45(66)54-34(19-18-27(3)23-28(4)38(60)25-33-15-12-11-13-16-33)29(5)41(62)56-36(47(68)69)20-21-39(61)59(9)32(8)44(65)53-31(7)43(64)57-37/h11-13,15-16,18-19,23,26,28-31,34-38,40,60H,8,10,14,17,20-22,24-25H2,1-7,9H3,(H,53,65)(H,54,66)(H,55,63)(H,56,62)(H,57,64)(H,58,67)(H,68,69)(H,70,71)(H4,50,51,52)/b19-18+,27-23+/t26-,28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1
• InChI Key: HWPKSGNNNYHECD-LNFSOKIGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₄N₁₀O₁₂
• Molecular Weight: 995.20 g/mol
• Exact Mass: 994.54876783 g/mol
• Topological Polar Surface Area (TPSA): 354.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 0.35
• H-Bond Acceptor: 11
• H-Bond Donor: 11
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4696	46.96%
Caco-2	-	0.8655	86.55%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5588	55.88%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8149	81.49%
OATP1B3 inhibitior	+	0.9220	92.20%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9115	91.15%
P-glycoprotein inhibitior	+	0.7429	74.29%
P-glycoprotein substrate	+	0.8578	85.78%
CYP3A4 substrate	+	0.7301	73.01%
CYP2C9 substrate	-	0.8071	80.71%
CYP2D6 substrate	-	0.8586	85.86%
CYP3A4 inhibition	-	0.8302	83.02%
CYP2C9 inhibition	-	0.7329	73.29%
CYP2C19 inhibition	-	0.7083	70.83%
CYP2D6 inhibition	-	0.8873	88.73%
CYP1A2 inhibition	-	0.7468	74.68%
CYP2C8 inhibition	+	0.7691	76.91%
CYP inhibitory promiscuity	-	0.9621	96.21%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5967	59.67%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.9007	90.07%
Skin irritation	-	0.7602	76.02%
Skin corrosion	-	0.9181	91.81%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6618	66.18%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.5337	53.37%
skin sensitisation	-	0.8268	82.68%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7749	77.49%
Acute Oral Toxicity (c)	I	0.6150	61.50%
Estrogen receptor binding	+	0.7756	77.56%
Androgen receptor binding	+	0.7514	75.14%
Thyroid receptor binding	+	0.6292	62.92%
Glucocorticoid receptor binding	+	0.6424	64.24%
Aromatase binding	+	0.6474	64.74%
PPAR gamma	+	0.7887	78.87%
Honey bee toxicity	-	0.7220	72.20%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8231	82.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.80%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.67%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.43%	96.09%
CHEMBL4072	P07858	Cathepsin B	97.97%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.25%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.22%	86.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.55%	97.64%
CHEMBL3837	P07711	Cathepsin L	93.46%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.07%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.83%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.99%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.51%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.37%	91.11%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.68%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.51%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.32%	91.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.16%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.73%	97.09%
CHEMBL2535	P11166	Glucose transporter	85.54%	98.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.75%	93.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.50%	85.14%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.41%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.45%	93.03%
CHEMBL1255126	O15151	Protein Mdm4	81.28%	90.20%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.92%	95.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.49%	90.08%
CHEMBL2327	P21452	Neurokinin 2 receptor	80.11%	98.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684723
• LOTUS: LTS0019476
• wikiData: Q105034769