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5-(4-Chlorophenyl)-3-(3-methoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazol-4-ol
ID: ALA4098456
Chembl Id: CHEMBL4098456
PubChem CID: 137661136
Max Phase: Preclinical
Molecular Formula: C22H19ClN2O2
Molecular Weight: 378.86
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1cccc(C2=NN(c3ccccc3)C(c3ccc(Cl)cc3)C2O)c1
Standard InChI: InChI=1S/C22H19ClN2O2/c1-27-19-9-5-6-16(14-19)20-22(26)21(15-10-12-17(23)13-11-15)25(24-20)18-7-3-2-4-8-18/h2-14,21-22,26H,1H3
Standard InChI Key: NGTRCVVHHREYLP-UHFFFAOYSA-N
Associated Targets(Human)
Molecule Features
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 378.86 | Molecular Weight (Monoisotopic): 378.1135 | AlogP: 4.68 | #Rotatable Bonds: 4 |
Polar Surface Area: 45.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 13.12 | CX Basic pKa: 3.37 | CX LogP: 5.15 | CX LogD: 5.15 |
Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: -0.78 |
References
1. El-Meligie S, Taher AT, Kamal AM, Youssef A.. (2017) Design, synthesis and cytotoxic activity of certain novel chalcone analogous compounds., 126 [PMID:27744186] [10.1016/j.ejmech.2016.09.099] |