| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4783224
Max Phase: Preclinical
Molecular Formula: C33H34N6O6
Molecular Weight: 610.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1nc2ccc(C(=O)OC(C)OC(=O)OC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
Standard InChI: InChI=1S/C33H34N6O6/c1-3-42-32-34-28-18-17-24(31(40)43-21(2)44-33(41)45-25-9-5-4-6-10-25)19-29(28)39(32)20-22-13-15-23(16-14-22)26-11-7-8-12-27(26)30-35-37-38-36-30/h7-8,11-19,21,25H,3-6,9-10,20H2,1-2H3,(H,35,36,37,38)
Standard InChI Key: GTAZMTLCKUIJBL-UHFFFAOYSA-N
Associated Targets(Human)
NEDD8-activating enzyme E1 regulatory subunit 121 Activities
A549 127892 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: Unknown | 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 610.67 | Molecular Weight (Monoisotopic): 610.2540 | AlogP: 6.32 | #Rotatable Bonds: 10 |
| Polar Surface Area: 143.34 | Molecular Species: ACID | HBA: 11 | HBD: 1 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.23 | CX Basic pKa: 2.19 | CX LogP: 7.53 | CX LogD: 5.93 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.14 | Np Likeness Score: -0.82 |
References
| 1. Chen X,Yang X,Mao F,Wei J,Xu Y,Li B,Zhu J,Ni S,Jia L,Li J. (2021) Development of novel benzimidazole-derived neddylation inhibitors for suppressing tumor growth invitro and invivo., 210 [PMID:33129593] [10.1016/j.ejmech.2020.112964] |
Source
Source(1):