ID: ALA2420749

Max Phase: Preclinical

Molecular Formula: C21H15FN2S2

Molecular Weight: 378.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccccc1/C=N/c1sc2c(c1-c1nc3ccccc3s1)CCC2

Standard InChI:  InChI=1S/C21H15FN2S2/c22-15-8-2-1-6-13(15)12-23-20-19(14-7-5-11-17(14)25-20)21-24-16-9-3-4-10-18(16)26-21/h1-4,6,8-10,12H,5,7,11H2/b23-12+

Standard InChI Key:  GALUOJGAEOYBIS-FSJBWODESA-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: 378.50

Molecular Weight (Monoisotopic): 378.0661

AlogP: 6.40

#Rotatable Bonds: 3

Polar Surface Area: 25.25

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.60

CX LogP: 7.24

CX LogD: 7.24

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.38

Np Likeness Score: -2.12

References

1. Ke S, Wei Y, Yang Z, Wang K, Liang Y, Shi L..  (2013)  Novel cycloalkylthiophene-imine derivatives bearing benzothiazole scaffold: synthesis, characterization and antiviral activity evaluation.,  23  (18): [PMID:23920438] [10.1016/j.bmcl.2013.07.023]

Source

Source(1):

• Scientific Literature