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4-Benzoyl-1-(4-pentylcarbamoyl-phenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid pentylamide ID: ALA2263275
PubChem CID: 76315827
Max Phase: Preclinical
Molecular Formula: C34H38N4O3
Molecular Weight: 550.70
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCNC(=O)c1ccc(-n2nc(C(=O)NCCCCC)c(C(=O)c3ccccc3)c2-c2ccccc2)cc1
Standard InChI: InChI=1S/C34H38N4O3/c1-3-5-13-23-35-33(40)27-19-21-28(22-20-27)38-31(25-15-9-7-10-16-25)29(32(39)26-17-11-8-12-18-26)30(37-38)34(41)36-24-14-6-4-2/h7-12,15-22H,3-6,13-14,23-24H2,1-2H3,(H,35,40)(H,36,41)
Standard InChI Key: GWKXFXCLYSPZGY-UHFFFAOYSA-N
Molfile:
RDKit 2D
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-1.1345 -21.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7368 -22.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.1306 -22.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8987 -22.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5244 -21.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1308 -27.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8652 -27.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5428 -27.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
1 5 1 0
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9 10 1 0
10 11 2 0
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24 31 2 0
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32 33 1 0
23 34 1 0
34 35 1 0
33 36 1 0
36 37 1 0
37 38 1 0
35 39 1 0
39 40 1 0
40 41 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 550.70Molecular Weight (Monoisotopic): 550.2944AlogP: 6.61#Rotatable Bonds: 14Polar Surface Area: 93.09Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 13.68CX Basic pKa: ┄CX LogP: 7.16CX LogD: 7.16Aromatic Rings: 4Heavy Atoms: 41QED Weighted: 0.14Np Likeness Score: -0.78
References 1. Bildirici I, Sener A, Atalan E, Battal A, Genc H. (2009) Synthesis and antibacterial activity of 4-benzoyl-1-(4-carboxy-phenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid and derivatives, 18 (5): [10.1007/s00044-008-9130-3 ]