| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4876982
Max Phase: Preclinical
Molecular Formula: C32H32N8O5
Molecular Weight: 608.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ncc(-c2ccc(N(C(=O)COc3ccccc3)[C@H]3CC[C@H](Nc4ncc(C#N)c(OC5COC5)n4)CC3)nc2)cn1
Standard InChI: InChI=1S/C32H32N8O5/c1-42-32-36-16-23(17-37-32)21-7-12-28(34-14-21)40(29(41)20-44-26-5-3-2-4-6-26)25-10-8-24(9-11-25)38-31-35-15-22(13-33)30(39-31)45-27-18-43-19-27/h2-7,12,14-17,24-25,27H,8-11,18-20H2,1H3,(H,35,38,39)/t24-,25-
Standard InChI Key: ADQNRGQOGONCDL-SOAUALDESA-N
Associated Targets(Human)
CDK12/Cyclin K 892 Activities
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: 608.66 | Molecular Weight (Monoisotopic): 608.2496 | AlogP: 3.82 | #Rotatable Bonds: 11 |
| Polar Surface Area: 157.50 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.46 | CX Basic pKa: 2.01 | CX LogP: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.26 | Np Likeness Score: -1.29 |
References
| 1. (2019) Heterocyclic compound, |
Source
Source(1):