ID: ALA1794993

Max Phase: Preclinical

Molecular Formula: C10H13N5O3

Molecular Weight: 251.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=CN2C(NC1=O)OC[C@H]1O[C@@H]2C[C@@H]1N=[N+]=[N-]

Standard InChI:  InChI=1S/C10H13N5O3/c1-5-3-15-8-2-6(13-14-11)7(18-8)4-17-10(15)12-9(5)16/h3,6-8,10H,2,4H2,1H3,(H,12,16)/t6-,7+,8+,10?/m0/s1

Standard InChI Key:  SWQWRFVKAGUJTR-ZYPUDGPYSA-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: 251.25

Molecular Weight (Monoisotopic): 251.1018

AlogP: 0.43

#Rotatable Bonds: 1

Polar Surface Area: 99.56

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.06

CX Basic pKa:

CX LogP: 0.88

CX LogD: 0.77

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.41

Np Likeness Score: 1.01

References

1. Lin TS, Shen ZY, August EM, Brankovan V, Yang H, Ghazzouli I, Prusoff WH..  (1989)  Synthesis and antiviral activity of several 2,5'-anhydro analogues of 3'-azido-3'-deoxythymidine, 3'-azido-2',3'-dideoxyuridine, 3'-azido-2',3'-dideoxy-5-halouridines, and 3'-deoxythymidine against human immunodeficiency virus and Rauscher-murine leukemia virus.,  32  (8): [PMID:2754712] [10.1021/jm00128a034]

Source

Source(1):

• Scientific Literature