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tert-Butyl(S)-(1-(benzyl(N-benzyl-4-(benzylcarbamoyl)piperidin-4-yl)amino)-1-oxo-3-phenylpropan-2-yl)carbamate ID: ALA3289214
PubChem CID: 90681620
Max Phase: Preclinical
Molecular Formula: C41H48N4O4
Molecular Weight: 660.86
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N(Cc1ccccc1)C1(C(=O)NCc2ccccc2)CCN(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C41H48N4O4/c1-40(2,3)49-39(48)43-36(28-32-16-8-4-9-17-32)37(46)45(31-35-22-14-7-15-23-35)41(38(47)42-29-33-18-10-5-11-19-33)24-26-44(27-25-41)30-34-20-12-6-13-21-34/h4-23,36H,24-31H2,1-3H3,(H,42,47)(H,43,48)/t36-/m0/s1
Standard InChI Key: IKBYBHBSZPXPIL-BHVANESWSA-N
Molfile:
RDKit 2D
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14.6146 -10.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3072 -10.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0039 -10.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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21.2882 -8.6094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9899 -8.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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46 49 1 0
M END 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: 660.86Molecular Weight (Monoisotopic): 660.3676AlogP: 6.50#Rotatable Bonds: 12Polar Surface Area: 90.98Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 13.48CX Basic pKa: 8.30CX LogP: 6.53CX LogD: 5.58Aromatic Rings: 4Heavy Atoms: 49QED Weighted: 0.18Np Likeness Score: -0.78
References 1. de Castro S, Camarasa MJ, Balzarini J, Velázquez S.. (2014) Discovery and SAR studies of a novel class of cytotoxic 1,4-disubstituted piperidines via Ugi reaction., 83 [PMID:24956554 ] [10.1016/j.ejmech.2014.06.026 ]