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(Z/E)-(2S)-2-amino-6-([(2-oxo-indolin-3-ylidene)methyl]amino)hexanoic acid hydrochloride ID: ALA458440
Chembl Id: CHEMBL458440
Max Phase: Preclinical
Molecular Formula: C15H20ClN3O3
Molecular Weight: 289.33
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cl.N[C@@H](CCCCN/C=C1\C(=O)Nc2ccccc21)C(=O)O
Standard InChI: InChI=1S/C15H19N3O3.ClH/c16-12(15(20)21)6-3-4-8-17-9-11-10-5-1-2-7-13(10)18-14(11)19;/h1-2,5,7,9,12,17H,3-4,6,8,16H2,(H,18,19)(H,20,21);1H/b11-9-;/t12-;/m0./s1
Standard InChI Key: WAKBUSGPUBIIBA-MGQCCGMOSA-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: 289.33Molecular Weight (Monoisotopic): 289.1426AlogP: 1.15#Rotatable Bonds: 7Polar Surface Area: 104.45Molecular Species: ZWITTERIONHBA: 4HBD: 4#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 2.34CX Basic pKa: 9.52CX LogP: -1.48CX LogD: -1.48Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.45Np Likeness Score: 0.14
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 ]
