SID49819985

ID: ALA1545487

Chembl Id: CHEMBL1545487

PubChem CID: 24818057

Max Phase: Preclinical

Molecular Formula: C24H31ClN4O4S

Molecular Weight: 507.06

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(C(=O)N(CC)CC)cc3)c2)CC1

Standard InChI:  InChI=1S/C24H31ClN4O4S/c1-4-27-13-15-29(16-14-27)34(32,33)20-11-12-22(25)21(17-20)23(30)26-19-9-7-18(8-10-19)24(31)28(5-2)6-3/h7-12,17H,4-6,13-16H2,1-3H3,(H,26,30)

Standard InChI Key:  ZILCYCGGNNYUQQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1545487

   2-chloro-N-[4-(diethylcarbamoyl)phenyl]-5-(4-ethylpiperazino)sulfonyl-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: 507.06

Molecular Weight (Monoisotopic): 506.1755

AlogP: 3.40

#Rotatable Bonds: 8

Polar Surface Area: 90.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.58

CX Basic pKa: 6.16

CX LogP: 2.94

CX LogD: 2.91

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.59

Np Likeness Score: -2.34

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays