SID22405307

ID: ALA1521656

Chembl Id: CHEMBL1521656

PubChem CID: 2467170

Max Phase: Preclinical

Molecular Formula: C24H25N3O4S2

Molecular Weight: 483.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1S(=O)(=O)N1CCCc2ccccc21

Standard InChI:  InChI=1S/C24H25N3O4S2/c1-31-20-13-12-17(23(28)26-24-25-18-9-3-5-11-21(18)32-24)15-22(20)33(29,30)27-14-6-8-16-7-2-4-10-19(16)27/h2,4,7,10,12-13,15H,3,5-6,8-9,11,14H2,1H3,(H,25,26,28)

Standard InChI Key:  KCLAFOYALYPGSR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1521656

   3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-4-methoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

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: 483.62

Molecular Weight (Monoisotopic): 483.1286

AlogP: 4.42

#Rotatable Bonds: 5

Polar Surface Area: 88.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.24

CX Basic pKa: 0.16

CX LogP: 4.90

CX LogD: 4.90

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.58

Np Likeness Score: -2.21

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays