propionyl-Phe-D-Leu-Phe-D-aThr-Val-Ala-Abu(2,3-dehydro)-OH

Details

• Internal ID: d9a8ada5-5d25-44f2-8886-a02af7432159
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (Z)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-3-hydroxy-2-[[(2S)-2-[[(2R)-4-methyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]but-2-enoic acid
• SMILES (Canonical): CCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)NC(=CC)C(=O)O
• SMILES (Isomeric): CCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N/C(=C\C)/C(=O)O
• InChI: InChI=1S/C43H61N7O10/c1-9-30(43(59)60)46-37(53)26(7)44-41(57)35(25(5)6)49-42(58)36(27(8)51)50-40(56)33(23-29-19-15-12-16-20-29)48-38(54)31(21-24(3)4)47-39(55)32(45-34(52)10-2)22-28-17-13-11-14-18-28/h9,11-20,24-27,31-33,35-36,51H,10,21-23H2,1-8H3,(H,44,57)(H,45,52)(H,46,53)(H,47,55)(H,48,54)(H,49,58)(H,50,56)(H,59,60)/b30-9-/t26-,27+,31+,32-,33-,35-,36+/m0/s1
• InChI Key: BIFGNCSVWQWVNT-JCEJUIOTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₁N₇O₁₀
• Molecular Weight: 836.00 g/mol
• Exact Mass: 835.44799117 g/mol
• Topological Polar Surface Area (TPSA): 261.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 1.00
• H-Bond Acceptor: 9
• H-Bond Donor: 9
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9564	95.64%
Caco-2	-	0.8729	87.29%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7222	72.22%
OATP2B1 inhibitior	-	0.5693	56.93%
OATP1B1 inhibitior	+	0.8772	87.72%
OATP1B3 inhibitior	+	0.9237	92.37%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8899	88.99%
BSEP inhibitior	+	0.9657	96.57%
P-glycoprotein inhibitior	+	0.7519	75.19%
P-glycoprotein substrate	+	0.7844	78.44%
CYP3A4 substrate	+	0.6125	61.25%
CYP2C9 substrate	+	0.6117	61.17%
CYP2D6 substrate	-	0.8738	87.38%
CYP3A4 inhibition	-	0.5150	51.50%
CYP2C9 inhibition	-	0.6914	69.14%
CYP2C19 inhibition	-	0.7409	74.09%
CYP2D6 inhibition	-	0.8833	88.33%
CYP1A2 inhibition	-	0.8675	86.75%
CYP2C8 inhibition	+	0.4595	45.95%
CYP inhibitory promiscuity	-	0.7379	73.79%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7211	72.11%
Carcinogenicity (trinary)	Non-required	0.6269	62.69%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9082	90.82%
Skin irritation	-	0.8298	82.98%
Skin corrosion	-	0.9582	95.82%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6849	68.49%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5604	56.04%
skin sensitisation	-	0.8840	88.40%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6273	62.73%
Acute Oral Toxicity (c)	III	0.6344	63.44%
Estrogen receptor binding	+	0.7956	79.56%
Androgen receptor binding	+	0.6747	67.47%
Thyroid receptor binding	+	0.5915	59.15%
Glucocorticoid receptor binding	+	0.6713	67.13%
Aromatase binding	+	0.5673	56.73%
PPAR gamma	+	0.7429	74.29%
Honey bee toxicity	-	0.8868	88.68%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9809	98.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.91%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.34%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	98.35%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.32%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.92%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.21%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.46%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.21%	91.11%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	90.42%	98.33%
CHEMBL1255126	O15151	Protein Mdm4	90.25%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.08%	96.00%
CHEMBL230	P35354	Cyclooxygenase-2	89.89%	89.63%
CHEMBL4072	P07858	Cathepsin B	89.06%	93.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.09%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.85%	95.50%
CHEMBL2535	P11166	Glucose transporter	85.54%	98.75%
CHEMBL4444	P04070	Vitamin K-dependent protein C	83.39%	93.89%
CHEMBL3308	P55212	Caspase-6	82.99%	97.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.76%	97.23%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.89%	90.93%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	81.45%	89.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.16%	90.71%
CHEMBL2514	O95665	Neurotensin receptor 2	80.76%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.49%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.47%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583948
• LOTUS: LTS0141887
• wikiData: Q75069597