ID: ALA1794990

Max Phase: Preclinical

Molecular Formula: C10H16N6O3

Molecular Weight: 268.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(N)NC1=O

Standard InChI:  InChI=1S/C10H16N6O3/c1-5-3-16(10(11)13-9(5)18)8-2-6(14-15-12)7(4-17)19-8/h3,6-8,10,17H,2,4,11H2,1H3,(H,13,18)/t6-,7+,8+,10?/m0/s1

Standard InChI Key:  RBMGGFPCRXQLNU-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: 268.28

Molecular Weight (Monoisotopic): 268.1284

AlogP: -0.65

#Rotatable Bonds: 3

Polar Surface Area: 136.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.67

CX Basic pKa: 6.25

CX LogP: -0.39

CX LogD: -0.53

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.35

Np Likeness Score: 1.27

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