| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4785898
Max Phase: Preclinical
Molecular Formula: C27H27N7O2
Molecular Weight: 481.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCNC(=O)c1cccc2nc(OCC)n(Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3)c12
Standard InChI: InChI=1S/C27H27N7O2/c1-3-16-28-26(35)22-10-7-11-23-24(22)34(27(29-23)36-4-2)17-18-12-14-19(15-13-18)20-8-5-6-9-21(20)25-30-32-33-31-25/h5-15H,3-4,16-17H2,1-2H3,(H,28,35)(H,30,31,32,33)
Standard InChI Key: DJPQCZOARZPUOE-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 |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 481.56 | Molecular Weight (Monoisotopic): 481.2226 | AlogP: 4.47 | #Rotatable Bonds: 9 |
| Polar Surface Area: 110.61 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.23 | CX Basic pKa: 1.91 | CX LogP: 4.97 | CX LogD: 3.37 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.32 | Np Likeness Score: -1.40 |
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):