ID: ALA4464640
Chembl Id: CHEMBL4464640
PubChem CID: 117607841
Max Phase: Preclinical
Molecular Formula: C32H41N3O6
Molecular Weight: 563.70
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C2CCCCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
Standard InChI: InChI=1S/C32H41N3O6/c1-21(33-30(38)24-12-8-5-9-13-24)29(37)35-27(19-23-14-16-25(40-3)17-15-23)31(39)34-26(28(36)32(2)20-41-32)18-22-10-6-4-7-11-22/h4,6-7,10-11,14-17,21,24,26-27H,5,8-9,12-13,18-20H2,1-3H3,(H,33,38)(H,34,39)(H,35,37)/t21-,26+,27+,32-/m1/s1
Standard InChI Key: JXHAWXRODIYNNP-LCFAYYECSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 563.70 | Molecular Weight (Monoisotopic): 563.2995 | AlogP: 2.89 | #Rotatable Bonds: 13 |
| Polar Surface Area: 126.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.96 | CX Basic pKa: ┄ | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.32 | Np Likeness Score: -0.11 |
| 1. Johnson HWB, Lowe E, Anderl JL, Fan A, Muchamuel T, Bowers S, Moebius DC, Kirk C, McMinn DL.. (2018) Required Immunoproteasome Subunit Inhibition Profile for Anti-Inflammatory Efficacy and Clinical Candidate KZR-616 ((2 S,3 R)- N-(( S)-3-(Cyclopent-1-en-1-yl)-1-(( R)-2-methyloxiran-2-yl)-1-oxopropan-2-yl)-3-hydroxy-3-(4-methoxyphenyl)-2-(( S)-2-(2-morpholinoacetamido)propanamido)propenamide)., 61 (24): [PMID:30380863] [10.1021/acs.jmedchem.8b01201] |
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