ID: ALA456198

Max Phase: Preclinical

Molecular Formula: C19H15BrN2O3S2

Molecular Weight: 463.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccccc1O

Standard InChI:  InChI=1S/C19H15BrN2O3S2/c20-13-5-3-4-12(10-13)11-16-18(25)22(19(26)27-16)9-8-17(24)21-14-6-1-2-7-15(14)23/h1-7,10-11,23H,8-9H2,(H,21,24)/b16-11-

Standard InChI Key:  OWGXOPXDUDSDEQ-WJDWOHSUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 463.38

Molecular Weight (Monoisotopic): 461.9707

AlogP: 4.38

#Rotatable Bonds: 5

Polar Surface Area: 69.64

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.79

CX Basic pKa:

CX LogP: 4.58

CX LogD: 4.56

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.39

Np Likeness Score: -1.95

References

1. Maga G, Falchi F, Garbelli A, Belfiore A, Witvrouw M, Manetti F, Botta M..  (2008)  Pharmacophore modeling and molecular docking led to the discovery of inhibitors of human immunodeficiency virus-1 replication targeting the human cellular aspartic acid-glutamic acid-alanine-aspartic acid box polypeptide 3.,  51  (21): [PMID:18834110] [10.1021/jm8008844]

Source

Source(1):

• Scientific Literature