ID: ALA1223668
Chembl Id: CHEMBL1223668
PubChem CID: 49865632
Max Phase: Preclinical
Molecular Formula: C31H34N6O8
Molecular Weight: 618.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C31H34N6O8/c32-30(33)34-17-7-12-25(27(38)20-44-29(40)23-13-15-24(16-14-23)37(42)43)35-28(39)26(18-21-8-3-1-4-9-21)36-31(41)45-19-22-10-5-2-6-11-22/h1-6,8-11,13-16,25-26H,7,12,17-20H2,(H,35,39)(H,36,41)(H4,32,33,34)/t25-,26-/m0/s1
Standard InChI Key: MSFRDOHVANNREJ-UIOOFZCWSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 618.65 | Molecular Weight (Monoisotopic): 618.2438 | AlogP: 2.61 | #Rotatable Bonds: 16 |
| Polar Surface Area: 215.84 | Molecular Species: BASE | HBA: 9 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.17 | CX Basic pKa: 11.75 | CX LogP: 3.39 | CX LogD: 1.33 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.04 | Np Likeness Score: -0.33 |
| 1. Dechert AM, MacNamara JP, Breevoort SR, Hildebrandt ER, Hembree NW, Rea AC, McLain DE, Porter SB, Schmidt WK, Dore TM.. (2010) Modulation of the inhibitor properties of dipeptidyl (acyloxy)methyl ketones toward the CaaX proteases., 18 (17): [PMID:20696584] [10.1016/j.bmc.2010.07.041] |
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