ID: ALA2420762

Max Phase: Preclinical

Molecular Formula: C22H17N3O2S2

Molecular Weight: 419.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(/C=N/c2sc3c(c2-c2nc4ccccc4s2)CCCC3)cc1

Standard InChI:  InChI=1S/C22H17N3O2S2/c26-25(27)15-11-9-14(10-12-15)13-23-21-20(16-5-1-3-7-18(16)28-21)22-24-17-6-2-4-8-19(17)29-22/h2,4,6,8-13H,1,3,5,7H2/b23-13+

Standard InChI Key:  UNWSYFWLNSTAOH-YDZHTSKRSA-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: 419.53

Molecular Weight (Monoisotopic): 419.0762

AlogP: 6.56

#Rotatable Bonds: 4

Polar Surface Area: 68.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.60

CX LogP: 7.48

CX LogD: 7.48

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.21

Np Likeness Score: -1.96

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