ID: ALA3143447

Max Phase: Preclinical

Molecular Formula: C17H16F3N5O4

Molecular Weight: 411.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1N=C(Nc2cccc(C(F)(F)F)c2)N=C2C1N=CN2[C@H]1C[C@H](O)[C@@H](CO)O1

Standard InChI:  InChI=1S/C17H16F3N5O4/c18-17(19,20)8-2-1-3-9(4-8)22-16-23-14-13(15(28)24-16)21-7-25(14)12-5-10(27)11(6-26)29-12/h1-4,7,10-13,26-27H,5-6H2,(H,22,24,28)/t10-,11+,12+,13?/m0/s1

Standard InChI Key:  IBJFGVYDLOGAQY-VCKSIFHUSA-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: 411.34

Molecular Weight (Monoisotopic): 411.1154

AlogP: 0.59

#Rotatable Bonds: 3

Polar Surface Area: 119.11

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.87

CX Basic pKa:

CX LogP: 0.51

CX LogD: 0.51

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: 0.00

References

1. Xu H, Maga G, Focher F, Smith ER, Spadari S, Gambino J, Wright GE..  (1995)  Synthesis, properties, and pharmacokinetic studies of N2-phenylguanine derivatives as inhibitors of herpes simplex virus thymidine kinases.,  38  (1): [PMID:7837239] [10.1021/jm00001a010]

Source

Source(1):

• Scientific Literature