SID14726012

ID: ALA1557815

Chembl Id: CHEMBL1557815

PubChem CID: 3157242

Max Phase: Preclinical

Molecular Formula: C22H18N2O3

Molecular Weight: 358.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(NC(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)c1

Standard InChI:  InChI=1S/C22H18N2O3/c1-15-6-4-7-16(12-15)23-21(25)14-24-13-18(17-8-2-3-9-19(17)24)22(26)20-10-5-11-27-20/h2-13H,14H2,1H3,(H,23,25)

Standard InChI Key:  ZHPGZABDDIMAKH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1557815

   2-[3-(Furan-2-carbonyl)-indol-1-yl]-N-m-tolyl-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: 358.40

Molecular Weight (Monoisotopic): 358.1317

AlogP: 4.41

#Rotatable Bonds: 5

Polar Surface Area: 64.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.35

CX Basic pKa: ┄

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -1.90

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays