ID: ALA3144359

Max Phase: Preclinical

Molecular Formula: C10H15BrClN3O4

Molecular Weight: 320.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2Br)c(=O)nc1N.Cl

Standard InChI:  InChI=1S/C10H14BrN3O4.ClH/c1-4-2-14(10(17)13-8(4)12)9-6(11)7(16)5(3-15)18-9;/h2,5-7,9,15-16H,3H2,1H3,(H2,12,13,17);1H/t5-,6+,7-,9-;/m1./s1

Standard InChI Key:  AZVBVHYZSKSPKM-BFFMJPLYSA-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: 320.14

Molecular Weight (Monoisotopic): 319.0168

AlogP: -0.85

#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: -0.86

CX LogD: -0.86

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.61

Np Likeness Score: 1.01

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