| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3786691
Max Phase: Preclinical
Molecular Formula: C32H45NO4
Molecular Weight: 507.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)CC(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Standard InChI: InChI=1S/C32H45NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15,19-20,22,24H,9-14,16-17H2,1-8H3/t19?,20-,22-,24-,29-,30+,31+,32-/m0/s1
Standard InChI Key: HGVYQVLVRFQQTM-BVVQCZFUSA-N
Associated Targets(Human)
Ubiquitin carboxyl-terminal hydrolase 7 837 Activities
Associated Targets(non-human)
Nuclear factor erythroid 2-related factor 2 214 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 507.72 | Molecular Weight (Monoisotopic): 507.3349 | AlogP: 6.46 | #Rotatable Bonds: 1 |
| Polar Surface Area: 84.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.96 | CX Basic pKa: | CX LogP: 6.53 | CX LogD: 6.53 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.38 | Np Likeness Score: 2.30 |
References
| 1. Wong MH, Bryan HK, Copple IM, Jenkins RE, Chiu PH, Bibby J, Berry NG, Kitteringham NR, Goldring CE, O'Neill PM, Park BK.. (2016) Design and Synthesis of Irreversible Analogues of Bardoxolone Methyl for the Identification of Pharmacologically Relevant Targets and Interaction Sites., 59 (6): [PMID:26908173] [10.1021/acs.jmedchem.5b01292] |
| 2. Wu J, Kumar S, Wang F, Wang H, Chen L, Arsenault P, Mattern M, Weinstock J.. (2018) Chemical Approaches to Intervening in Ubiquitin Specific Protease 7 (USP7) Function for Oncology and Immune Oncology Therapies., 61 (2): [PMID:28768102] [10.1021/acs.jmedchem.7b00498] |
Source
Source(1):