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4-Benzoyl-1-(4-butoxycarbonyl-phenyl)-5-phenyl-1H-pyrazole-3-carboxylic acidbutyl ester ID: ALA2263270
PubChem CID: 76323134
Max Phase: Preclinical
Molecular Formula: C32H32N2O3
Molecular Weight: 492.62
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCC(=O)c1ccc(-n2nc(C(=O)CCCC)c(C(=O)c3ccccc3)c2-c2ccccc2)cc1
Standard InChI: InChI=1S/C32H32N2O3/c1-3-5-17-27(35)23-19-21-26(22-20-23)34-31(24-13-9-7-10-14-24)29(30(33-34)28(36)18-6-4-2)32(37)25-15-11-8-12-16-25/h7-16,19-22H,3-6,17-18H2,1-2H3
Standard InChI Key: ZOMSCWAMWSAQMF-UHFFFAOYSA-N
Molfile:
RDKit 2D
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-0.3094 -14.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4008 -14.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1037 -14.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9136 -10.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4741 -12.2203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8217 -11.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5897 -11.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2155 -11.4225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9410 -16.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6754 -17.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3530 -16.7980 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
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1 5 1 0
6 7 2 0
6 8 1 0
3 6 1 0
9 10 1 0
10 11 2 0
11 12 1 0
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19 20 1 0
15 20 2 0
21 22 2 0
21 23 1 0
18 21 1 0
1 15 1 0
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26 27 2 0
27 28 1 0
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29 30 1 0
25 30 2 0
24 31 2 0
4 24 1 0
8 32 1 0
32 33 1 0
33 34 1 0
23 35 1 0
35 36 1 0
36 37 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: 492.62Molecular Weight (Monoisotopic): 492.2413AlogP: 7.52#Rotatable Bonds: 12Polar Surface Area: 69.03Molecular Species: NEUTRALHBA: 5HBD: ┄#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 7.77CX LogD: 7.77Aromatic Rings: 4Heavy Atoms: 37QED Weighted: 0.19Np Likeness Score: -0.60
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 ]