ID: ALA5270079
Chembl Id: CHEMBL5270079
Max Phase: Preclinical
Molecular Formula: C37H51N9O2
Molecular Weight: 653.88
Associated Items:
Canonical SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCCCN2CCN(C(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)CC2)cc1
Standard InChI: InChI=1S/C37H51N9O2/c1-26-10-14-28(15-11-26)45-32(24-30(41-45)36(3,4)5)39-34(47)38-18-9-19-43-20-22-44(23-21-43)35(48)40-33-25-31(37(6,7)8)42-46(33)29-16-12-27(2)13-17-29/h10-17,24-25H,9,18-23H2,1-8H3,(H,40,48)(H2,38,39,47)
Standard InChI Key: TWQITRVFICFRMN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 653.88 | Molecular Weight (Monoisotopic): 653.4166 | AlogP: 6.63 | #Rotatable Bonds: 8 |
| Polar Surface Area: 112.35 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.26 | CX Basic pKa: 6.92 | CX LogP: 7.40 | CX LogD: 7.28 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.18 | Np Likeness Score: -1.48 |
| 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(1):
