ID: ALA2420765

Max Phase: Preclinical

Molecular Formula: C23H18N2O2S2

Molecular Weight: 418.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  C(=N/c1sc2c(c1-c1nc3ccccc3s1)CCCC2)\c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C23H18N2O2S2/c1-3-7-19-15(5-1)21(23-25-16-6-2-4-8-20(16)29-23)22(28-19)24-12-14-9-10-17-18(11-14)27-13-26-17/h2,4,6,8-12H,1,3,5,7,13H2/b24-12+

Standard InChI Key:  YQMBEJNCPPWQEM-WYMPLXKRSA-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: 418.54

Molecular Weight (Monoisotopic): 418.0810

AlogP: 6.38

#Rotatable Bonds: 3

Polar Surface Area: 43.71

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.60

CX LogP: 7.17

CX LogD: 7.17

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.36

Np Likeness Score: -1.48

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