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4-(2-amino-4-oxo-7-(4-pentylphenyl)-3-((5-phenyltetrahydrofuran-2-yl)methyl)-3,4-dihydroquinazolin-5-yl)benzoic acid ID: ALA5194332
Chembl Id: CHEMBL5194332
PubChem CID: 168290161
Max Phase: Preclinical
Molecular Formula: C37H37N3O4
Molecular Weight: 587.72
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)c3c(=O)n(CC4CCC(c5ccccc5)O4)c(N)nc3c2)cc1
Standard InChI: InChI=1S/C37H37N3O4/c1-2-3-5-8-24-11-13-25(14-12-24)29-21-31(26-15-17-28(18-16-26)36(42)43)34-32(22-29)39-37(38)40(35(34)41)23-30-19-20-33(44-30)27-9-6-4-7-10-27/h4,6-7,9-18,21-22,30,33H,2-3,5,8,19-20,23H2,1H3,(H2,38,39)(H,42,43)
Standard InChI Key: ILAQEIPIKWBRQC-UHFFFAOYSA-N
Associated Targets(non-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: 587.72Molecular Weight (Monoisotopic): 587.2784AlogP: 7.66#Rotatable Bonds: 10Polar Surface Area: 107.44Molecular Species: ACIDHBA: 6HBD: 2#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: 4.22CX Basic pKa: 3.57CX LogP: 7.71CX LogD: 5.04Aromatic Rings: 5Heavy Atoms: 44QED Weighted: 0.16Np Likeness Score: 0.04
References 1. Das B, Baidya ATK, Mathew AT, Yadav AK, Kumar R.. (2022) Structural modification aimed for improving solubility of lead compounds in early phase drug discovery., 56 [PMID:35033884 ] [10.1016/j.bmc.2022.116614 ]