ID: ALA3143971

Max Phase: Preclinical

Molecular Formula: C10H14ClN3O4

Molecular Weight: 275.69

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C10H14ClN3O4/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)/t5-,6+,7-,9-/m1/s1

Standard InChI Key:  JSBQRDVDHNVCED-JVZYCSMKSA-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: 275.69

Molecular Weight (Monoisotopic): 275.0673

AlogP: -1.01

#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: -1.05

CX LogD: -1.05

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.60

Np Likeness Score: 1.03

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