ID: ALA2420757

Max Phase: Preclinical

Molecular Formula: C22H16Cl2N2S2

Molecular Weight: 443.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(/C=N/c2sc3c(c2-c2nc4ccccc4s2)CCCC3)c(Cl)c1

Standard InChI:  InChI=1S/C22H16Cl2N2S2/c23-14-10-9-13(16(24)11-14)12-25-21-20(15-5-1-3-7-18(15)27-21)22-26-17-6-2-4-8-19(17)28-22/h2,4,6,8-12H,1,3,5,7H2/b25-12+

Standard InChI Key:  QSPNMDFYKNSBKI-BRJLIKDPSA-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: 443.42

Molecular Weight (Monoisotopic): 442.0132

AlogP: 7.96

#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: 8.75

CX LogD: 8.75

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.29

Np Likeness Score: -2.01

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