ID: ALA2304013

Max Phase: Preclinical

Molecular Formula: C31H41BrN6O7

Molecular Weight: 689.61

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C31H41BrN6O7/c1-15(2)23-28(43)34-19(13-17-16-9-6-7-10-18(16)33-25(17)32)26(41)35-20(14-22(39)40)30(45)38-12-8-11-21(38)27(42)37-24(29(44)36-23)31(3,4)5/h6-7,9-10,15,19-21,23-24,33H,8,11-14H2,1-5H3,(H,34,43)(H,35,41)(H,36,44)(H,37,42)(H,39,40)/t19-,20+,21-,23+,24+/m0/s1

Standard InChI Key:  RJJRJXVEARHGKW-OJKLRCKNSA-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: 689.61

Molecular Weight (Monoisotopic): 688.2220

AlogP: 1.59

#Rotatable Bonds: 5

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: 3.58

CX Basic pKa:

CX LogP: 1.33

CX LogD: -2.02

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.27

Np Likeness Score: 1.17

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