ID: ALA44768

Max Phase: Preclinical

Molecular Formula: C10H12FN5O3

Molecular Weight: 269.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CF)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C10H12FN5O3/c1-5-4-16(10(18)13-9(5)17)8-2-6(14-15-12)7(3-11)19-8/h4,6-8H,2-3H2,1H3,(H,13,17,18)/t6-,7-,8-/m1/s1

Standard InChI Key:  CPUFEULDVSBQTH-BWZBUEFSSA-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: 269.24

Molecular Weight (Monoisotopic): 269.0924

AlogP: 0.78

#Rotatable Bonds: 3

Polar Surface Area: 112.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.11

CX Basic pKa:

CX LogP: 0.59

CX LogD: 0.48

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.50

Np Likeness Score: 0.51

References

1. Lin TS, Gao YS, Mancini WR..  (1983)  Synthesis and biological activity of various 3'-azido and 3'-amino analogues of 5-substituted pyrimidine deoxyribonucleosides.,  26  (12): [PMID:6644738] [10.1021/jm00366a006]

Source

Source(1):

• Scientific Literature