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(Z/E)-(2S)-2-amino-5-([(2-oxo-indolin-3-ylidene)methyl]amino)pentanoic acid hydrochloride ID: ALA458352
Chembl Id: CHEMBL458352
Max Phase: Preclinical
Molecular Formula: C14H18ClN3O3
Molecular Weight: 275.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cl.N[C@@H](CCCN/C=C1\C(=O)Nc2ccccc21)C(=O)O
Standard InChI: InChI=1S/C14H17N3O3.ClH/c15-11(14(19)20)5-3-7-16-8-10-9-4-1-2-6-12(9)17-13(10)18;/h1-2,4,6,8,11,16H,3,5,7,15H2,(H,17,18)(H,19,20);1H/b10-8-;/t11-;/m0./s1
Standard InChI Key: PFIZCBLAGXSJTG-XHKGKZOVSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 275.31Molecular Weight (Monoisotopic): 275.1270AlogP: 0.76#Rotatable Bonds: 6Polar Surface Area: 104.45Molecular Species: ZWITTERIONHBA: 4HBD: 4#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 1.84CX Basic pKa: 9.52CX LogP: -1.93CX LogD: -1.93Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.45Np Likeness Score: 0.13
References 1. Bouchikhi F, Rossignol E, Sancelme M, Aboab B, Anizon F, Fabbro D, Prudhomme M, Moreau P.. (2008) Synthesis and biological evaluation of diversely substituted indolin-2-ones., 43 (11): [PMID:18313174 ] [10.1016/j.ejmech.2008.01.010 ]
