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(S)-2-(1-((S)-1-carboxy-2-(4-ethyloxazol-2-yl)ethylcarbamoyl)cyclopentylamino)pentanoic acid ID: ALA1778527
Chembl Id: CHEMBL1778527
PubChem CID: 54583711
Max Phase: Preclinical
Molecular Formula: C19H29N3O6
Molecular Weight: 395.46
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(CC)co2)C(=O)O)CCCC1)C(=O)O
Standard InChI: InChI=1S/C19H29N3O6/c1-3-7-13(16(23)24)22-19(8-5-6-9-19)18(27)21-14(17(25)26)10-15-20-12(4-2)11-28-15/h11,13-14,22H,3-10H2,1-2H3,(H,21,27)(H,23,24)(H,25,26)/t13-,14-/m0/s1
Standard InChI Key: XLTCIQSQOMKREC-KBPBESRZSA-N
Associated Targets(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: 395.46Molecular Weight (Monoisotopic): 395.2056AlogP: 1.50#Rotatable Bonds: 11Polar Surface Area: 141.76Molecular Species: ZWITTERIONHBA: 6HBD: 4#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 2.01CX Basic pKa: 9.55CX LogP: -0.90CX LogD: -3.75Aromatic Rings: 1Heavy Atoms: 28QED Weighted: 0.44Np Likeness Score: -0.33
References 1. Glossop MS, Bazin RJ, Dack KN, Fox DN, MacDonald GA, Mills M, Owen DR, Phillips C, Reeves KA, Ringer TJ, Strang RS, Watson CA.. (2011) Synthesis and evaluation of heteroarylalanine diacids as potent and selective neutral endopeptidase inhibitors., 21 (11): [PMID:21515054 ] [10.1016/j.bmcl.2011.03.109 ]