SID14739094

ID: ALA1580375

Chembl Id: CHEMBL1580375

PubChem CID: 4293343

Max Phase: Preclinical

Molecular Formula: C23H27N3O3S

Molecular Weight: 425.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2ccccc2n1CCNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1

Standard InChI:  InChI=1S/C23H27N3O3S/c1-18-17-20-7-3-4-8-22(20)26(18)16-13-24-23(27)19-9-11-21(12-10-19)30(28,29)25-14-5-2-6-15-25/h3-4,7-12,17H,2,5-6,13-16H2,1H3,(H,24,27)

Standard InChI Key:  LESNIINNAAZFGP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1580375

   N-[2-(2-methylindol-1-yl)ethyl]-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: 425.55

Molecular Weight (Monoisotopic): 425.1773

AlogP: 3.55

#Rotatable Bonds: 6

Polar Surface Area: 71.41

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.97

CX Basic pKa: ┄

CX LogP: 3.28

CX LogD: 3.28

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: -1.98

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays