N-(3-(hydroxy(phenyl)methyl)phenyl)-1H-indole-2-carboxamide

ID: ALA3798658

Chembl Id: CHEMBL3798658

PubChem CID: 127047187

Max Phase: Preclinical

Molecular Formula: C22H18N2O2

Molecular Weight: 342.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(C(O)c2ccccc2)c1)c1cc2ccccc2[nH]1

Standard InChI:  InChI=1S/C22H18N2O2/c25-21(15-7-2-1-3-8-15)17-10-6-11-18(13-17)23-22(26)20-14-16-9-4-5-12-19(16)24-20/h1-14,21,24-25H,(H,23,26)

Standard InChI Key:  RVYZYLPGEYDXNK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3798658

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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: 342.40

Molecular Weight (Monoisotopic): 342.1368

AlogP: 4.50

#Rotatable Bonds: 4

Polar Surface Area: 65.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.89

CX Basic pKa:

CX LogP: 4.10

CX LogD: 4.10

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.51

Np Likeness Score: -0.83

References

1. Sweidan K, Sabbah DA, Bardaweel S, Dush KA, Sheikha GA, Mubarak MS..  (2016)  Computer-aided design, synthesis, and biological evaluation of new indole-2-carboxamide derivatives as PI3Kα/EGFR inhibitors.,  26  (11): [PMID:27084677] [10.1016/j.bmcl.2016.04.011]

Source

Source(1):

• Scientific Literature