SID14743408

ID: ALA1393098

Chembl Id: CHEMBL1393098

PubChem CID: 1605551

Max Phase: Preclinical

Molecular Formula: C21H19ClN2OS2

Molecular Weight: 414.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1nc2ccc(Cl)cc2c(-c2ccccc2)c1SC(=S)N1CCCCC1

Standard InChI:  InChI=1S/C21H19ClN2OS2/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(20(25)23-17)27-21(26)24-11-5-2-6-12-24/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,23,25)

Standard InChI Key:  WOMJILJLYXUCTA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1393098

   6-Chloro-2-oxo-4-phenyl-1,2-dihydro-3-quinolinyl tetrahydro-1(2H)-pyridinecarbodithioate

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

Calculated Properties

Molecular Weight: 414.98

Molecular Weight (Monoisotopic): 414.0627

AlogP: 6.12

#Rotatable Bonds: 2

Polar Surface Area: 36.36

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.31

CX Basic pKa: 0.58

CX LogP: 7.26

CX LogD: 7.26

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -1.06

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays