ID: ALA2304014

Max Phase: Preclinical

Molecular Formula: C31H39N7O7

Molecular Weight: 621.70

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c(C#N)[nH]c3ccccc23)NC(=O)[C@@H](C(C)C)NC1=O

Standard InChI:  InChI=1S/C31H39N7O7/c1-15(2)25-29(43)34-20(12-18-17-8-5-6-9-19(17)33-22(18)14-32)27(41)35-21(13-24(39)40)31(45)38-11-7-10-23(38)28(42)36-26(16(3)4)30(44)37-25/h5-6,8-9,15-16,20-21,23,25-26,33H,7,10-13H2,1-4H3,(H,34,43)(H,35,41)(H,36,42)(H,37,44)(H,39,40)/t20-,21+,23-,25+,26-/m0/s1

Standard InChI Key:  BFPMHXBUFKGOAP-CLOLZIAHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 621.70

Molecular Weight (Monoisotopic): 621.2911

AlogP: 0.31

#Rotatable Bonds: 6

Polar Surface Area: 213.59

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.72

CX Basic pKa:

CX LogP: 0.25

CX LogD: -3.04

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.26

Np Likeness Score: 0.62

References

1. Fukami T, Yamakawa T, Niiyama K, Kojima H, Amano Y, Kanda F, Ozaki S, Fukuroda T, Ihara M, Yano M, Ishikawa K..  (1996)  Synthesis and structure-activity relationships of 2-substituted D-tryptophan-containing peptidic endothelin receptor antagonists: importance of the C-2 substituent of the D-tryptophan residue for endothelin A and B receptor subtype selectivity.,  39  (12): [PMID:8691426] [10.1021/jm9600914]

Source

Source(1):

• Scientific Literature