ID: ALA244874

Max Phase: Preclinical

Molecular Formula: C11H9FN2S

Molecular Weight: 220.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCSc1ncnc2ccc(F)cc12

Standard InChI:  InChI=1S/C11H9FN2S/c1-2-5-15-11-9-6-8(12)3-4-10(9)13-7-14-11/h2-4,6-7H,1,5H2

Standard InChI Key:  VXYYEIZRLBAMBI-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: 220.27

Molecular Weight (Monoisotopic): 220.0470

AlogP: 3.05

#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: 1.26

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.45

Np Likeness Score: -1.84

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