SID14732983

ID: ALA1385744

Chembl Id: CHEMBL1385744

Cas Number: 852136-84-6

PubChem CID: 4417817

Max Phase: Preclinical

Molecular Formula: C22H25N3O3S

Molecular Weight: 411.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2[nH]1

Standard InChI:  InChI=1S/C22H25N3O3S/c1-16-13-19-14-17(5-10-21(19)24-16)15-23-22(26)18-6-8-20(9-7-18)29(27,28)25-11-3-2-4-12-25/h5-10,13-14,24H,2-4,11-12,15H2,1H3,(H,23,26)

Standard InChI Key:  ROIVZOVMHCMGNV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1385744

   N-[(2-methyl-1H-indol-5-yl)methyl]-4-piperidin-1-ylsulfonylbenzamide

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: 411.53

Molecular Weight (Monoisotopic): 411.1617

AlogP: 3.58

#Rotatable Bonds: 5

Polar Surface Area: 82.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.94

CX Basic pKa: ┄

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.83

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays