ID: ALA2420758

Max Phase: Preclinical

Molecular Formula: C22H18N2S2

Molecular Weight: 374.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  C(=N/c1sc2c(c1-c1nc3ccccc3s1)CCCC2)\c1ccccc1

Standard InChI:  InChI=1S/C22H18N2S2/c1-2-8-15(9-3-1)14-23-21-20(16-10-4-6-12-18(16)25-21)22-24-17-11-5-7-13-19(17)26-22/h1-3,5,7-9,11,13-14H,4,6,10,12H2/b23-14+

Standard InChI Key:  HHZDMVMTRLRTBP-OEAKJJBVSA-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: 374.53

Molecular Weight (Monoisotopic): 374.0911

AlogP: 6.65

#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: 7.54

CX LogD: 7.54

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.37

Np Likeness Score: -1.76

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