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

ID: ALA3758743

Chembl Id: CHEMBL3758743

PubChem CID: 67971063

Max Phase: Preclinical

Molecular Formula: C17H20F2N4O2

Molecular Weight: 350.37

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)(C)C(=O)NCc1ccc(C(F)F)c(C(=O)Nc2ncc[nH]2)c1

Standard InChI:  InChI=1S/C17H20F2N4O2/c1-17(2,3)15(25)22-9-10-4-5-11(13(18)19)12(8-10)14(24)23-16-20-6-7-21-16/h4-8,13H,9H2,1-3H3,(H,22,25)(H2,20,21,23,24)

Standard InChI Key:  PYFQAORCBUJYTR-UHFFFAOYSA-N

Associated Targets(Human)

PTGES Tchem Prostaglandin E synthase (3082 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PTGS2 Tclin Cyclooxygenase (1258 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 350.37Molecular Weight (Monoisotopic): 350.1554AlogP: 3.26#Rotatable Bonds: 5
Polar Surface Area: 86.88Molecular Species: NEUTRALHBA: 3HBD: 3
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 11.17CX Basic pKa: 3.67CX LogP: 2.76CX LogD: 2.76
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.77Np Likeness Score: -1.47

References

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]

Source