ID: ALA3144358

Max Phase: Preclinical

Molecular Formula: C9H12BrClIN3O4

Molecular Weight: 432.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2Br)cc1I

Standard InChI:  InChI=1S/C9H11BrIN3O4.ClH/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17;/h1,4-6,8,15-16H,2H2,(H2,12,13,17);1H/t4-,5+,6-,8-;/m1./s1

Standard InChI Key:  OWKKCDYEWVMPII-MFHVBSIWSA-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: 432.01

Molecular Weight (Monoisotopic): 430.8978

AlogP: -0.56

#Rotatable Bonds: 2

Polar Surface Area: 110.60

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.02

CX Basic pKa:

CX LogP: -0.27

CX LogD: -0.27

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.43

Np Likeness Score: 0.89

References

1. Watanabe KA, Su TL, Klein RS, Chu CK, Matsuda A, Chun MW, Lopez C, Fox JJ..  (1983)  Nucleosides. 123. Synthesis of antiviral nucleosides: 5-substituted 1-(2-deoxy-2-halogeno-beta-D-arabinofuranosyl)cytosines and -uracils. Some structure-activity relationships.,  26  (2): [PMID:6298422] [10.1021/jm00356a007]

Source

Source(1):

• Scientific Literature