ID: ALA2420748

Max Phase: Preclinical

Molecular Formula: C15H13ClN2S2

Molecular Weight: 320.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1sc2c(c1-c1nc3cc(Cl)ccc3s1)CCCC2

Standard InChI:  InChI=1S/C15H13ClN2S2/c16-8-5-6-12-10(7-8)18-15(20-12)13-9-3-1-2-4-11(9)19-14(13)17/h5-7H,1-4,17H2

Standard InChI Key:  KIYYLSAZTFIREY-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: 320.87

Molecular Weight (Monoisotopic): 320.0209

AlogP: 5.14

#Rotatable Bonds: 1

Polar Surface Area: 38.91

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.58

CX LogP: 5.44

CX LogD: 5.44

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: -2.06

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