ID: ALA2420754

Max Phase: Preclinical

Molecular Formula: C23H18N2S2

Molecular Weight: 386.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  C(=C/c1ccccc1)\C=N\c1sc2c(c1-c1nc3ccccc3s1)CCC2

Standard InChI:  InChI=1S/C23H18N2S2/c1-2-8-16(9-3-1)10-7-15-24-22-21(17-11-6-14-19(17)26-22)23-25-18-12-4-5-13-20(18)27-23/h1-5,7-10,12-13,15H,6,11,14H2/b10-7+,24-15+

Standard InChI Key:  LHKMAHZEHXKCDX-XPIRNMDISA-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: 386.55

Molecular Weight (Monoisotopic): 386.0911

AlogP: 6.93

#Rotatable Bonds: 4

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: 3.12

CX LogP: 7.39

CX LogD: 7.39

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.35

Np Likeness Score: -1.38

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