ID: ALA2420752

Max Phase: Preclinical

Molecular Formula: C22H16N2O2S2

Molecular Weight: 404.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  C(=N/c1sc2c(c1-c1nc3ccccc3s1)CCC2)\c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C22H16N2O2S2/c1-2-6-19-15(5-1)24-22(28-19)20-14-4-3-7-18(14)27-21(20)23-11-13-8-9-16-17(10-13)26-12-25-16/h1-2,5-6,8-11H,3-4,7,12H2/b23-11+

Standard InChI Key:  REFNEJUSTYTPRL-FOKLQQMPSA-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: 404.52

Molecular Weight (Monoisotopic): 404.0653

AlogP: 5.99

#Rotatable Bonds: 3

Polar Surface Area: 43.71

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.60

CX LogP: 6.72

CX LogD: 6.72

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.39

Np Likeness Score: -1.55

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