ID: ALA3143930

Max Phase: Preclinical

Molecular Formula: C10H11F4N2O7P

Molecular Weight: 378.17

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)F)O2)cc1F

Standard InChI:  InChI=1S/C10H11F4N2O7P/c11-4-2-16(9(19)15-8(4)18)7-1-5(17)6(23-7)3-22-24(20,21)10(12,13)14/h2,5-7,17H,1,3H2,(H,20,21)(H,15,18,19)/t5-,6+,7+/m0/s1

Standard InChI Key:  GZDLQMAGLXOIPV-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: 378.17

Molecular Weight (Monoisotopic): 378.0240

AlogP: 0.05

#Rotatable Bonds: 4

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: -0.51

CX Basic pKa:

CX LogP: 0.54

CX LogD: -1.88

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.50

Np Likeness Score: 0.45

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