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N-(3-benzoylphenyl)-1H-indole-2-carboxamide

ID: ALA3799956

Chembl Id: CHEMBL3799956

PubChem CID: 56325569

Max Phase: Preclinical

Molecular Formula: C22H16N2O2

Molecular Weight: 340.38

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(c1ccccc1)c1cccc(NC(=O)c2cc3ccccc3[nH]2)c1

Standard InChI: InChI=1S/C22H16N2O2/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/h1-14,24H,(H,23,26)

Standard InChI Key: NIFJNLTXXJIUNG-UHFFFAOYSA-N

PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

K562 (73714 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 340.38	Molecular Weight (Monoisotopic): 340.1212	AlogP: 4.65	#Rotatable Bonds: 4
Polar Surface Area: 61.96	Molecular Species: NEUTRAL	HBA: 2	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.90	CX Basic pKa:	CX LogP: 4.54	CX LogD: 4.54
Aromatic Rings: 4	Heavy Atoms: 26	QED Weighted: 0.53	Np Likeness Score: -1.08

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]

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