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N-(1H-imidazol-2-yl)-2-methyl-5-(pivalamidomethyl)benzamide

ID: ALA3759709

Chembl Id: CHEMBL3759709

PubChem CID: 67970984

Max Phase: Preclinical

Molecular Formula: C17H22N4O2

Molecular Weight: 314.39

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ccc(CNC(=O)C(C)(C)C)cc1C(=O)Nc1ncc[nH]1

Standard InChI: InChI=1S/C17H22N4O2/c1-11-5-6-12(10-20-15(23)17(2,3)4)9-13(11)14(22)21-16-18-7-8-19-16/h5-9H,10H2,1-4H3,(H,20,23)(H2,18,19,21,22)

Standard InChI Key: KQNYEOHTECKCBG-UHFFFAOYSA-N

Parent:

ALA3759709
5-[(2,2-dimethylpropanoylamino)methyl]-N-(1H-imidazol-2-yl)-2-methylbenzamide

PTGES Tchem Prostaglandin E synthase (3082 Activities)

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

PTGS2 Tclin Cyclooxygenase (1258 Activities)

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

PTGS2 Tclin Cyclooxygenase-2 (13999 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: 314.39	Molecular Weight (Monoisotopic): 314.1743	AlogP: 2.63	#Rotatable Bonds: 4
Polar Surface Area: 86.88	Molecular Species: NEUTRAL	HBA: 3	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.17	CX Basic pKa: 3.67	CX LogP: 2.89	CX LogD: 2.89
Aromatic Rings: 2	Heavy Atoms: 23	QED Weighted: 0.81	Np Likeness Score: -1.54

1. Schiffler MA, Antonysamy S, Bhattachar SN, Campanale KM, Chandrasekhar S, Condon B, Desai PV, Fisher MJ, Groshong C, Harvey A, Hickey MJ, Hughes NE, Jones SA, Kim EJ, Kuklish SL, Luz JG, Norman BH, Rathmell RE, Rizzo JR, Seng TW, Thibodeaux SJ, Woods TA, York JS, Yu XP.. (2016) Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors., 59 (1): [PMID:26653180] [10.1021/acs.jmedchem.5b01249]

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