ID: ALA1794991

Max Phase: Preclinical

Molecular Formula: C9H10BrN5O3

Molecular Weight: 316.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  [N-]=[N+]=N[C@H]1C[C@H]2O[C@@H]1COC1NC(=O)C(Br)=CN12

Standard InChI:  InChI=1S/C9H10BrN5O3/c10-4-2-15-7-1-5(13-14-11)6(18-7)3-17-9(15)12-8(4)16/h2,5-7,9H,1,3H2,(H,12,16)/t5-,6+,7+,9?/m0/s1

Standard InChI Key:  ZLDDWASOIZUNBF-VAMDACQBSA-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: 316.12

Molecular Weight (Monoisotopic): 314.9967

AlogP: 0.76

#Rotatable Bonds: 1

Polar Surface Area: 99.56

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.65

CX Basic pKa:

CX LogP: 1.04

CX LogD: 0.91

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.44

Np Likeness Score: 0.83

References

1. Lin TS, Shen ZY, August EM, Brankovan V, Yang H, Ghazzouli I, Prusoff WH..  (1989)  Synthesis and antiviral activity of several 2,5'-anhydro analogues of 3'-azido-3'-deoxythymidine, 3'-azido-2',3'-dideoxyuridine, 3'-azido-2',3'-dideoxy-5-halouridines, and 3'-deoxythymidine against human immunodeficiency virus and Rauscher-murine leukemia virus.,  32  (8): [PMID:2754712] [10.1021/jm00128a034]

Source

Source(1):

• Scientific Literature