SID22411440

ID: ALA1349231

Chembl Id: CHEMBL1349231

PubChem CID: 3957047

Max Phase: Preclinical

Molecular Formula: C19H19N3O3S2

Molecular Weight: 401.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc2ccccc2s1

Standard InChI:  InChI=1S/C19H19N3O3S2/c1-2-27(24,25)22-12-14-8-4-3-7-13(14)11-16(22)18(23)21-19-20-15-9-5-6-10-17(15)26-19/h3-10,16H,2,11-12H2,1H3,(H,20,21,23)

Standard InChI Key:  NFJAXZDABROSEY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1349231

   N-(1,3-benzothiazol-2-yl)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

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: 401.51

Molecular Weight (Monoisotopic): 401.0868

AlogP: 3.01

#Rotatable Bonds: 4

Polar Surface Area: 79.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.72

CX Basic pKa: ┄

CX LogP: 3.13

CX LogD: 2.97

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: -2.09

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays