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N-(3-(3''-Formylphenyl)-1,4-dioxo-1,4-dihydronaphthalen-2-yl)benzamide

ID: ALA3262073

Chembl Id: CHEMBL3262073

PubChem CID: 90656650

Max Phase: Preclinical

Molecular Formula: C24H15NO4

Molecular Weight: 381.39

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=Cc1cccc(C2=C(NC(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1

Standard InChI: InChI=1S/C24H15NO4/c26-14-15-7-6-10-17(13-15)20-21(25-24(29)16-8-2-1-3-9-16)23(28)19-12-5-4-11-18(19)22(20)27/h1-14H,(H,25,29)

Standard InChI Key: ZTEIZCADYUWIPX-UHFFFAOYSA-N

Parent:

ALA3262073
N-[3-(3-formylphenyl)-1,4-dioxonaphthalen-2-yl]benzamide

NAT1 Tchem Arylamine N-acetyltransferase 1 (60 Activities)

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

NAT2 Tbio Arylamine N-acetyltransferase 2 (3 Activities)

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

Nat2 Arylamine N-acetyltransferase 2 (71 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: 381.39	Molecular Weight (Monoisotopic): 381.1001	AlogP: 3.72	#Rotatable Bonds: 4
Polar Surface Area: 80.31	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.20	CX Basic pKa: ┄	CX LogP: 3.39	CX LogD: 3.39
Aromatic Rings: 3	Heavy Atoms: 29	QED Weighted: 0.70	Np Likeness Score: -0.23

1. Egleton JE, Thinnes CC, Seden PT, Laurieri N, Lee SP, Hadavizadeh KS, Measures AR, Jones AM, Thompson S, Varney A, Wynne GM, Ryan A, Sim E, Russell AJ.. (2014) Structure-activity relationships and colorimetric properties of specific probes for the putative cancer biomarker human arylamine N-acetyltransferase 1., 22 (11): [PMID:24758871] [10.1016/j.bmc.2014.03.015]

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