ID: ALA3794347
Chembl Id: CHEMBL3794347
PubChem CID: 127029400
Max Phase: Preclinical
Molecular Formula: C22H24BCl2F3N2O4
Molecular Weight: 519.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
Standard InChI: InChI=1S/C22H24BCl2F3N2O4/c1-12(2)9-19(23(33)34)30-21(32)18(10-13-3-5-14(6-4-13)22(26,27)28)29-20(31)16-11-15(24)7-8-17(16)25/h3-8,11-12,18-19,33-34H,9-10H2,1-2H3,(H,29,31)(H,30,32)/t18-,19-/m0/s1
Standard InChI Key: AAUNLPDCNGJNGD-OALUTQOASA-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: 519.16 | Molecular Weight (Monoisotopic): 518.1158 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Lei M, Feng H, Wang C, Li H, Shi J, Wang J, Liu Z, Chen S, Hu S, Zhu Y.. (2016) 3D-QSAR-aided design, synthesis, in vitro and in vivo evaluation of dipeptidyl boronic acid proteasome inhibitors and mechanism studies., 24 (11): [PMID:27117691] [10.1016/j.bmc.2016.04.025] |
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