ID: ALA230758

Max Phase: Preclinical

Molecular Formula: C9H11BrN2O4

Molecular Weight: 291.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c(=O)n([C@H]2CC[C@@H](CO)O2)cc1Br

Standard InChI:  InChI=1S/C9H11BrN2O4/c10-6-3-12(9(15)11-8(6)14)7-2-1-5(4-13)16-7/h3,5,7,13H,1-2,4H2,(H,11,14,15)/t5-,7+/m0/s1

Standard InChI Key:  MREZUWMZVPBIEE-CAHLUQPWSA-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: 291.10

Molecular Weight (Monoisotopic): 289.9902

AlogP: -0.03

#Rotatable Bonds: 2

Polar Surface Area: 84.32

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.44

CX Basic pKa:

CX LogP: 0.02

CX LogD: -0.02

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.80

Np Likeness Score: 0.61

References

1. Lin TS, Chen MS, McLaren C, Gao YS, Ghazzouli I, Prusoff WH..  (1987)  Synthesis and antiviral activity of various 3'-azido, 3'-amino, 2',3'-unsaturated, and 2',3'-dideoxy analogues of pyrimidine deoxyribonucleosides against retroviruses.,  30  (2): [PMID:3643284] [10.1021/jm00385a033]

2. Rai D, Johar M, Srivastav NC, Manning T, Agrawal B, Kunimoto DY, Kumar R..  (2007)  Inhibition of Mycobacterium tuberculosis, Mycobacterium bovis, and Mycobacterium avium by novel dideoxy nucleosides.,  50  (19): [PMID:17696514] [10.1021/jm070391t]

Source

Source(1):

• Scientific Literature