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(Z/E)-(2S)-2-amino-5-([(5-bromo-2-oxo-indolin-3-ylidene)methyl]amino)pentanoic acid hydrochloride ID: ALA503236
Chembl Id: CHEMBL503236
Max Phase: Preclinical
Molecular Formula: C14H17BrClN3O3
Molecular Weight: 354.20
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cl.N[C@@H](CCCN/C=C1\C(=O)Nc2ccc(Br)cc21)C(=O)O
Standard InChI: InChI=1S/C14H16BrN3O3.ClH/c15-8-3-4-12-9(6-8)10(13(19)18-12)7-17-5-1-2-11(16)14(20)21;/h3-4,6-7,11,17H,1-2,5,16H2,(H,18,19)(H,20,21);1H/b10-7-;/t11-;/m0./s1
Standard InChI Key: UUQUISLHPILFOT-BPCHHEGUSA-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: 354.20Molecular Weight (Monoisotopic): 353.0375AlogP: 1.52#Rotatable Bonds: 6Polar Surface Area: 104.45Molecular Species: ZWITTERIONHBA: 4HBD: 4#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 1.79CX Basic pKa: 9.52CX LogP: -1.16CX LogD: -1.16Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.46Np Likeness Score: -0.09
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 ]
