ID: ALA2370825

Max Phase: Preclinical

Molecular Formula: C31H42N6O8

Molecular Weight: 626.71

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2C[C@@H](O)CN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C31H42N6O8/c1-15(2)9-21-27(41)33-22(10-17-13-32-20-8-6-5-7-19(17)20)28(42)35-23(12-25(39)40)31(45)37-14-18(38)11-24(37)29(43)36-26(16(3)4)30(44)34-21/h5-8,13,15-16,18,21-24,26,32,38H,9-12,14H2,1-4H3,(H,33,41)(H,34,44)(H,35,42)(H,36,43)(H,39,40)/t18-,21-,22+,23+,24-,26+/m1/s1

Standard InChI Key:  RRQLCIWLLWSYAL-QNRYKDJOSA-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: 626.71

Molecular Weight (Monoisotopic): 626.3064

AlogP: -0.20

#Rotatable Bonds: 7

Polar Surface Area: 210.03

Molecular Species: ACID

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.99

CX Basic pKa:

CX LogP: -0.30

CX LogD: -3.47

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.22

Np Likeness Score: 0.97

References

1. Fukami T, Nagase T, Fujita K, Hayama T, Niiyama K, Mase T, Nakajima S, Fukuroda T, Saeki T, Nishikibe M..  (1995)  Structure-activity relationships of cyclic pentapeptide endothelin A receptor antagonists.,  38  (21): [PMID:7473559] [10.1021/jm00021a021]

Source

Source(1):

• Scientific Literature