ID: ALA2013103

Max Phase: Preclinical

Molecular Formula: C11H13N5O2

Molecular Weight: 247.26

Molecule Type: Small molecule

Representations

Synonyms (1): 6-Deoxycyclopropavir
Synonyms from Alternative Forms(1):

Canonical SMILES:  Nc1ncc2ncn(/C=C3/CC3(CO)CO)c2n1

Standard InChI:  InChI=1S/C11H13N5O2/c12-10-13-2-8-9(15-10)16(6-14-8)3-7-1-11(7,4-17)5-18/h2-3,6,17-18H,1,4-5H2,(H2,12,13,15)/b7-3-

Standard InChI Key:  YJSKWTGXALYVDY-CLTKARDFSA-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: 247.26

Molecular Weight (Monoisotopic): 247.1069

AlogP: -0.38

#Rotatable Bonds: 3

Polar Surface Area: 110.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.35

CX LogP: -1.53

CX LogD: -1.53

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: 0.06

References

1. Li C, Quenelle DC, Prichard MN, Drach JC, Zemlicka J..  (2012)  Synthesis and antiviral activity of 6-deoxycyclopropavir, a new prodrug of cyclopropavir.,  20  (8): [PMID:22417649] [10.1016/j.bmc.2012.02.031]

Source

Source(1):

• Scientific Literature