ID: ALA2420751

Max Phase: Preclinical

Molecular Formula: C21H14Cl2N2S2

Molecular Weight: 429.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(/C=N/c2sc3c(c2-c2nc4ccccc4s2)CCC3)c(Cl)c1

Standard InChI:  InChI=1S/C21H14Cl2N2S2/c22-13-9-8-12(15(23)10-13)11-24-20-19(14-4-3-7-17(14)26-20)21-25-16-5-1-2-6-18(16)27-21/h1-2,5-6,8-11H,3-4,7H2/b24-11+

Standard InChI Key:  ORFKDFTUGBETLQ-BHGWPJFGSA-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: 429.40

Molecular Weight (Monoisotopic): 427.9975

AlogP: 7.57

#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: 8.31

CX LogD: 8.31

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.31

Np Likeness Score: -2.09

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