ID: ALA2420747

Max Phase: Preclinical

Molecular Formula: C14H11ClN2S2

Molecular Weight: 306.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1sc2c(c1-c1nc3cc(Cl)ccc3s1)CCC2

Standard InChI:  InChI=1S/C14H11ClN2S2/c15-7-4-5-11-9(6-7)17-14(19-11)12-8-2-1-3-10(8)18-13(12)16/h4-6H,1-3,16H2

Standard InChI Key:  PIRGZBXWCHFVKB-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: 306.84

Molecular Weight (Monoisotopic): 306.0052

AlogP: 4.75

#Rotatable Bonds: 1

Polar Surface Area: 38.91

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.58

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: -2.18

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