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1,3-bis(4-bromophenyl)pyrazole-4-carbaldehyde ID: ALA5278905
Chembl Id: CHEMBL5278905
Max Phase: Preclinical
Molecular Formula: C16H10Br2N2O
Molecular Weight: 406.08
Associated Items:
Names and Identifiers Canonical SMILES: O=Cc1cn(-c2ccc(Br)cc2)nc1-c1ccc(Br)cc1
Standard InChI: InChI=1S/C16H10Br2N2O/c17-13-3-1-11(2-4-13)16-12(10-21)9-20(19-16)15-7-5-14(18)6-8-15/h1-10H
Standard InChI Key: NHZNBDWVFFDKNQ-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 406.08Molecular Weight (Monoisotopic): 403.9160AlogP: 4.88#Rotatable Bonds: 3Polar Surface Area: 34.89Molecular Species: NEUTRALHBA: 3HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 0.88CX LogP: 5.34CX LogD: 5.34Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.58Np Likeness Score: -1.44
References 1. Ahmadi M, Bekeschus S, Weltmann KD, von Woedtke T, Wende K.. (2022) Non-steroidal anti-inflammatory drugs: recent advances in the use of synthetic COX-2 inhibitors., 13 (5.0): [PMID:35685617 ] [10.1039/d1md00280e ]