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N-(3-(tert-butyl)-1-(p-tolyl)-1H-pyrazol-5-yl)-4-(3-(3-(3-(tert-butyl)-1-(p-tolyl)-1H-pyrazol-5-yl)ureido)propyl)piperazine-1-carboxamide ID: ALA5270079
Chembl Id: CHEMBL5270079
Max Phase: Preclinical
Molecular Formula: C37H51N9O2
Molecular Weight: 653.88
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCCCN2CCN(C(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)CC2)cc1
Standard InChI: InChI=1S/C37H51N9O2/c1-26-10-14-28(15-11-26)45-32(24-30(41-45)36(3,4)5)39-34(47)38-18-9-19-43-20-22-44(23-21-43)35(48)40-33-25-31(37(6,7)8)42-46(33)29-16-12-27(2)13-17-29/h10-17,24-25H,9,18-23H2,1-8H3,(H,40,48)(H2,38,39,47)
Standard InChI Key: TWQITRVFICFRMN-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: 653.88Molecular Weight (Monoisotopic): 653.4166AlogP: 6.63#Rotatable Bonds: 8Polar Surface Area: 112.35Molecular Species: NEUTRALHBA: 7HBD: 3#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 3#RO5 Violations (Lipinski): 3CX Acidic pKa: 12.26CX Basic pKa: 6.92CX LogP: 7.40CX LogD: 7.28Aromatic Rings: 4Heavy Atoms: 48QED Weighted: 0.18Np Likeness Score: -1.48