| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5270493
Max Phase: Preclinical
Molecular Formula: C24H21N3O2
Molecular Weight: 383.45
Associated Items:
Representations
Canonical SMILES: Cc1cccc(Cc2n[nH]c3cc(O)c(C(=O)N4Cc5ccccc5C4)cc23)c1
Standard InChI: InChI=1S/C24H21N3O2/c1-15-5-4-6-16(9-15)10-21-19-11-20(23(28)12-22(19)26-25-21)24(29)27-13-17-7-2-3-8-18(17)14-27/h2-9,11-12,28H,10,13-14H2,1H3,(H,25,26)
Standard InChI Key: WAKJOUVIVRSNKI-UHFFFAOYSA-N
Associated Targets(Human)
Cell division protein kinase 8 1536 Activities
Heat shock protein HSP90 3606 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: 383.45 | Molecular Weight (Monoisotopic): 383.1634 | AlogP: 4.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.67 | CX Basic pKa: 2.09 | CX LogP: 4.90 | CX LogD: 4.71 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -0.92 |
References
| 1. Wu D, Zhang Z, Chen X, Yan Y, Liu X.. (2021) Angel or Devil ? - CDK8 as the new drug target., 213 [PMID:33257171] [10.1016/j.ejmech.2020.113043] |
Source
Source(1):