SID24406330

ID: ALA1435178

Chembl Id: CHEMBL1435178

PubChem CID: 16027845

Max Phase: Preclinical

Molecular Formula: C25H29N3O5S

Molecular Weight: 483.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(NC(=O)CN2C(=O)CCc3cc(S(=O)(=O)N4CCC(C)CC4)ccc32)cc1

Standard InChI:  InChI=1S/C25H29N3O5S/c1-17-11-13-27(14-12-17)34(32,33)22-8-9-23-20(15-22)5-10-25(31)28(23)16-24(30)26-21-6-3-19(4-7-21)18(2)29/h3-4,6-9,15,17H,5,10-14,16H2,1-2H3,(H,26,30)

Standard InChI Key:  NCHAIQDWYYDOJA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1435178

   N-(4-acetylphenyl)-2-[6-(4-methylpiperidin-1-yl)sulfonyl-2-oxo-3,4-dihydroquinolin-1-yl]acetamide

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: 483.59

Molecular Weight (Monoisotopic): 483.1828

AlogP: 3.23

#Rotatable Bonds: 6

Polar Surface Area: 103.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.20

CX Basic pKa: ┄

CX LogP: 2.04

CX LogD: 2.04

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.64

Np Likeness Score: -1.88

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays