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ID: ALA3287946
Max Phase: Preclinical
Molecular Formula: C16H20BrN3O2
Molecular Weight: 366.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCNC(=O)CCn1cc(Br)c2ncccc2c1=O
Standard InChI: InChI=1S/C16H20BrN3O2/c1-11(2)5-8-18-14(21)6-9-20-10-13(17)15-12(16(20)22)4-3-7-19-15/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,18,21)
Standard InChI Key: KBCCCMSXXWIVPH-UHFFFAOYSA-N
Associated Targets(Human)
Proteasome Macropain subunit MB1 2451 Activities
Proteasome Macropain subunit 1025 Activities
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Proteasome component C5 935 Activities
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Associated Targets(non-human)
Alpha-chymotrypsin 819 Activities
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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 |
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Mechanisms of Action
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Properties
| Molecular Weight: 366.26 | Molecular Weight (Monoisotopic): 365.0739 | AlogP: 2.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 63.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.27 | CX LogP: 1.78 | CX LogD: 1.78 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -1.33 |
References
| 1. Troiano V, Scarbaci K, Ettari R, Micale N, Cerchia C, Pinto A, Schirmeister T, Novellino E, Grasso S, Lavecchia A, Zappalà M.. (2014) Optimization of peptidomimetic boronates bearing a P3 bicyclic scaffold as proteasome inhibitors., 83 [PMID:24946214] [10.1016/j.ejmech.2014.06.017] |
Source
Source(1):