| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4799864
Max Phase: Preclinical
Molecular Formula: C33H29N7O4
Molecular Weight: 587.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOc1nc2cccc(C(=O)NCCc3ccc4c(c3)OCO4)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
Standard InChI: InChI=1S/C33H29N7O4/c1-2-42-33-35-27-9-5-8-26(32(41)34-17-16-21-12-15-28-29(18-21)44-20-43-28)30(27)40(33)19-22-10-13-23(14-11-22)24-6-3-4-7-25(24)31-36-38-39-37-31/h3-15,18H,2,16-17,19-20H2,1H3,(H,34,41)(H,36,37,38,39)
Standard InChI Key: ORXHWEANNIVLGT-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: 587.64 | Molecular Weight (Monoisotopic): 587.2281 | AlogP: 5.03 | #Rotatable Bonds: 10 |
| Polar Surface Area: 129.07 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.23 | CX Basic pKa: 1.91 | CX LogP: 5.73 | CX LogD: 4.13 |
| Aromatic Rings: 6 | Heavy Atoms: 44 | QED Weighted: 0.23 | Np Likeness Score: -1.04 |
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):