ID: ALA3143975

Max Phase: Preclinical

Molecular Formula: C10H13ClN2O5

Molecular Weight: 276.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2Cl)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C10H13ClN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,9-/m1/s1

Standard InChI Key:  WQMQACLYZYXSDZ-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: 276.68

Molecular Weight (Monoisotopic): 276.0513

AlogP: -1.30

#Rotatable Bonds: 2

Polar Surface Area: 104.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.11

CX Basic pKa:

CX LogP: -0.67

CX LogD: -0.67

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.58

Np Likeness Score: 0.96

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