SID24399805

ID: ALA1436598

Chembl Id: CHEMBL1436598

Cas Number: 893252-88-5

PubChem CID: 16021449

Max Phase: Preclinical

Molecular Formula: C24H20ClFN2O3S

Molecular Weight: 470.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccc(F)cc3)c3ccccc32)cc1Cl

Standard InChI:  InChI=1S/C24H20ClFN2O3S/c1-16-6-11-19(12-21(16)25)27-24(29)14-28-13-23(20-4-2-3-5-22(20)28)32(30,31)15-17-7-9-18(26)10-8-17/h2-13H,14-15H2,1H3,(H,27,29)

Standard InChI Key:  CFLBMEFQQCBBSG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1436598

   N-(3-chloro-4-methylphenyl)-2-(3-((4-fluorobenzyl)sulfonyl)-1H-indol-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: 470.95

Molecular Weight (Monoisotopic): 470.0867

AlogP: 5.35

#Rotatable Bonds: 6

Polar Surface Area: 68.17

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.37

CX Basic pKa: ┄

CX LogP: 5.19

CX LogD: 5.19

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -2.25

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays