| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5200541
Max Phase: Preclinical
Molecular Formula: C30H36FN7O4S
Molecular Weight: 609.73
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2noc(-c3ccc(F)cc3NC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)n2)cn1
Standard InChI: InChI=1S/C30H36FN7O4S/c1-18-10-11-19(16-33-18)28-37-29(42-38-28)21-13-12-20(31)15-22(21)34-26(40)9-3-2-6-14-32-25(39)8-5-4-7-24-27-23(17-43-24)35-30(41)36-27/h10-13,15-16,23-24,27H,2-9,14,17H2,1H3,(H,32,39)(H,34,40)(H2,35,36,41)/t23-,24-,27-/m0/s1
Standard InChI Key: GJMBVDIDEITXSR-DPZBCOQUSA-N
Associated Targets(Human)
THP-1 (11052 Activities)
PSMD11 Tbio 26S proteasome non-ATPase regulatory subunit 11 (2 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)
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PC-12 (7051 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Psmd11 26S proteasome non-ATPase regulatory subunit 11 (2 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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Properties
| Molecular Weight: 609.73 | Molecular Weight (Monoisotopic): 609.2534 | AlogP: 4.59 | #Rotatable Bonds: 14 |
| Polar Surface Area: 151.14 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.29 | CX Basic pKa: 4.43 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.15 | Np Likeness Score: -1.38 |
References
| 1. Dai Z, An LY, Chen XY, Yang F, Zhao N, Li CC, Ren R, Li BY, Tao WY, Li P, Jiang C, Yan F, Jiang ZY, You QD, Di B, Xu LL.. (2022) Target Fishing Reveals a Novel Mechanism of 1,2,4-Oxadiazole Derivatives Targeting Rpn6, a Subunit of 26S Proteasome., 65 (6.0): [PMID:35253427] [10.1021/acs.jmedchem.1c02210] |
Source
Source(1):