| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1224703
Max Phase: Preclinical
Molecular Formula: C29H38BrN3O6
Molecular Weight: 604.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CBr
Standard InChI: InChI=1S/C29H38BrN3O6/c1-29(2,3)39-27(36)31-17-11-10-16-23(25(34)19-30)32-26(35)24(18-21-12-6-4-7-13-21)33-28(37)38-20-22-14-8-5-9-15-22/h4-9,12-15,23-24H,10-11,16-20H2,1-3H3,(H,31,36)(H,32,35)(H,33,37)/t23-,24-/m0/s1
Standard InChI Key: OLTFUEJINDSCMR-ZEQRLZLVSA-N
Associated Targets(non-human)
CAAX prenyl protease 2 349 Activities
Molecule Features
| 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 |
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 |
|---|
Properties
| Molecular Weight: 604.54 | Molecular Weight (Monoisotopic): 603.1944 | AlogP: 4.67 | #Rotatable Bonds: 14 |
| Polar Surface Area: 122.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.40 | CX Basic pKa: | CX LogP: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.21 | Np Likeness Score: -0.17 |
References
| 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] |
Source
Source(1):