ID: ALA3143976

Max Phase: Preclinical

Molecular Formula: C9H12ClN3O4

Molecular Weight: 261.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2Cl)c(=O)n1

Standard InChI:  InChI=1S/C9H12ClN3O4/c10-6-7(15)4(3-14)17-8(6)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6+,7-,8-/m1/s1

Standard InChI Key:  LOZPBORRQPATRO-PXBUCIJWSA-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: 261.67

Molecular Weight (Monoisotopic): 261.0516

AlogP: -1.32

#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: 12.96

CX Basic pKa:

CX LogP: -1.44

CX LogD: -1.44

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.57

Np Likeness Score: 1.37

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