ID: ALA3143929

Max Phase: Preclinical

Molecular Formula: C10H12F3N2O7P

Molecular Weight: 360.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)C(F)F)O2)cc1F

Standard InChI:  InChI=1S/C10H12F3N2O7P/c11-4-2-15(10(18)14-8(4)17)7-1-5(16)6(22-7)3-21-23(19,20)9(12)13/h2,5-7,9,16H,1,3H2,(H,19,20)(H,14,17,18)/t5-,6+,7+/m0/s1

Standard InChI Key:  XSCMSBRGGYQAHA-RRKCRQDMSA-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: 360.18

Molecular Weight (Monoisotopic): 360.0334

AlogP: -0.25

#Rotatable Bonds: 5

Polar Surface Area: 130.85

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.18

CX Basic pKa:

CX LogP: -0.11

CX LogD: -2.50

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.62

Np Likeness Score: 0.43

References

1. Casara PJ, Jund KC, Clauss A, Nave J, Snyder RD.  (1992)  Synthesis of acid stable 5-o-fluoromethyl phosphonates of nucleosides. Evaluation as inhibitors of reverse transcriptase.,  2  (2): [10.1016/S0960-894X(01)80437-6]

Source

Source(1):

• Scientific Literature