ID: ALA2304017

Max Phase: Preclinical

Molecular Formula: C32H41N7O7S

Molecular Weight: 667.79

Molecule Type: Protein

Representations

Canonical SMILES:  CSC(C)(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/C32H41N7O7S/c1-16(2)25-29(44)35-20(13-18-17-9-6-7-10-19(17)34-22(18)15-33)27(42)36-21(14-24(40)41)31(46)39-12-8-11-23(39)28(43)38-26(30(45)37-25)32(3,4)47-5/h6-7,9-10,16,20-21,23,25-26,34H,8,11-14H2,1-5H3,(H,35,44)(H,36,42)(H,37,45)(H,38,43)(H,40,41)/t20-,21+,23-,25+,26+/m0/s1

Standard InChI Key:  ZAKOLOWBBBGFHG-YHWCJKPGSA-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: 667.79

Molecular Weight (Monoisotopic): 667.2788

AlogP: 0.80

#Rotatable Bonds: 7

Polar Surface Area: 213.59

Molecular Species: ACID

HBA: 8

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: 0.45

CX LogD: -2.85

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.25

Np Likeness Score: 0.69

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