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(1S,2R)-N-[1-(3,5-difluorobenzyl)-2-hydroxy-3-(R)-(1-isobutylcarbamoyl-ethylamino)-propyl]-N'N'-dipropyl-isophthalamide ID: ALA220813
Chembl Id: CHEMBL220813
PubChem CID: 16109350
Max Phase: Preclinical
Molecular Formula: C31H44F2N4O4
Molecular Weight: 574.71
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@H](C)C(=O)NCC(C)C)c1
Standard InChI: InChI=1S/C31H44F2N4O4/c1-6-11-37(12-7-2)31(41)24-10-8-9-23(16-24)30(40)36-27(15-22-13-25(32)17-26(33)14-22)28(38)19-34-21(5)29(39)35-18-20(3)4/h8-10,13-14,16-17,20-21,27-28,34,38H,6-7,11-12,15,18-19H2,1-5H3,(H,35,39)(H,36,40)/t21-,27+,28-/m1/s1
Standard InChI Key: SRFCEZYLYMKEJM-AOLGGSBGSA-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
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 574.71Molecular Weight (Monoisotopic): 574.3331AlogP: 3.68#Rotatable Bonds: 16Polar Surface Area: 110.77Molecular Species: NEUTRALHBA: 5HBD: 4#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): 1CX Acidic pKa: 13.99CX Basic pKa: 8.35CX LogP: 4.18CX LogD: 3.18Aromatic Rings: 2Heavy Atoms: 41QED Weighted: 0.24Np Likeness Score: -0.88
References 1. Maillard MC, Hom RK, Benson TE, Moon JB, Mamo S, Bienkowski M, Tomasselli AG, Woods DD, Prince DB, Paddock DJ, Emmons TL, Tucker JA, Dappen MS, Brogley L, Thorsett ED, Jewett N, Sinha S, John V.. (2007) Design, synthesis, and crystal structure of hydroxyethyl secondary amine-based peptidomimetic inhibitors of human beta-secretase., 50 (4): [PMID:17300163 ] [10.1021/jm061242y ]