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1-Methyl-3-(4-((N-phenylpentanamido)methyl)phenyl)-1H-pyrazole-4-carboxylic Acid ID: ALA4779966
Chembl Id: CHEMBL4779966
PubChem CID: 162662414
Max Phase: Preclinical
Molecular Formula: C23H25N3O3
Molecular Weight: 391.47
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCCCC(=O)N(Cc1ccc(-c2nn(C)cc2C(=O)O)cc1)c1ccccc1
Standard InChI: InChI=1S/C23H25N3O3/c1-3-4-10-21(27)26(19-8-6-5-7-9-19)15-17-11-13-18(14-12-17)22-20(23(28)29)16-25(2)24-22/h5-9,11-14,16H,3-4,10,15H2,1-2H3,(H,28,29)
Standard InChI Key: HITWHCCSQFVWKP-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 391.47Molecular Weight (Monoisotopic): 391.1896AlogP: 4.51#Rotatable Bonds: 8Polar Surface Area: 75.43Molecular Species: ACIDHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.38CX Basic pKa: 1.14CX LogP: 4.51CX LogD: 1.10Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.61Np Likeness Score: -1.52
References 1. Hernandez-Olmos V,Heering J,Planz V,Liu T,Kaps A,Rajkumar R,Gramzow M,Kaiser A,Schubert-Zsilavecz M,Parnham MJ,Windbergs M,Steinhilber D,Proschak E. (2020) First Structure-Activity Relationship Study of Potent BLT2 Agonists as Potential Wound-Healing Promoters., 63 (20): [PMID:32946232 ] [10.1021/acs.jmedchem.0c00588 ]