ID: ALA244876

Max Phase: Preclinical

Molecular Formula: C15H10ClFN2S

Molecular Weight: 304.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccc2ncnc(SCc3ccc(Cl)cc3)c2c1

Standard InChI:  InChI=1S/C15H10ClFN2S/c16-11-3-1-10(2-4-11)8-20-15-13-7-12(17)5-6-14(13)18-9-19-15/h1-7,9H,8H2

Standard InChI Key:  HNVCVWYDLAUWKP-UHFFFAOYSA-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: 304.78

Molecular Weight (Monoisotopic): 304.0237

AlogP: 4.71

#Rotatable Bonds: 3

Polar Surface Area: 25.78

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.25

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.52

Np Likeness Score: -2.10

References

1. Xu GF, Song BA, Bhadury PS, Yang S, Zhang PQ, Jin LH, Xue W, Hu DY, Lu P..  (2007)  Synthesis and antifungal activity of novel s-substituted 6-fluoro-4-alkyl(aryl)thioquinazoline derivatives.,  15  (11): [PMID:17412601] [10.1016/j.bmc.2007.03.037]

Source

Source(1):

• Scientific Literature