ID: ALA2304015

Max Phase: Preclinical

Molecular Formula: C33H42N6O7

Molecular Weight: 634.73

Molecule Type: Protein

Representations

Canonical SMILES:  Cc1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H](C2CC2)NC(=O)[C@H](C2CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC1=O

Standard InChI:  InChI=1S/C33H42N6O7/c1-17-21(20-9-4-5-10-22(20)34-17)15-23-29(42)36-24(16-26(40)41)33(46)39-14-6-11-25(39)30(43)37-27(18-7-2-3-8-18)32(45)38-28(19-12-13-19)31(44)35-23/h4-5,9-10,18-19,23-25,27-28,34H,2-3,6-8,11-16H2,1H3,(H,35,44)(H,36,42)(H,37,43)(H,38,45)(H,40,41)/t23-,24+,25-,27-,28+/m0/s1

Standard InChI Key:  DURQGRPWKJTJCL-YTFMROOWSA-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: 634.73

Molecular Weight (Monoisotopic): 634.3115

AlogP: 1.04

#Rotatable Bonds: 6

Polar Surface Area: 189.80

Molecular Species: ACID

HBA: 6

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.99

CX Basic pKa:

CX LogP: 0.64

CX LogD: -2.52

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.27

Np Likeness Score: 0.48

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