| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4874365
Max Phase: Preclinical
Molecular Formula: C35H39N9O4
Molecular Weight: 649.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ncc(-c2ccc(N(C(=O)COc3ccccc3)[C@H]3CC[C@H](Nc4ncc(C#N)c(N5CCCC(O)CC5)n4)CC3)nc2)cn1
Standard InChI: InChI=1S/C35H39N9O4/c1-47-35-39-21-26(22-40-35)24-9-14-31(37-19-24)44(32(46)23-48-30-7-3-2-4-8-30)28-12-10-27(11-13-28)41-34-38-20-25(18-36)33(42-34)43-16-5-6-29(45)15-17-43/h2-4,7-9,14,19-22,27-29,45H,5-6,10-13,15-17,23H2,1H3,(H,38,41,42)/t27-,28-,29?
Standard InChI Key: ZVSGYRIPFPZFTM-WKZPZDPQSA-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: 649.76 | Molecular Weight (Monoisotopic): 649.3125 | AlogP: 4.40 | #Rotatable Bonds: 10 |
| Polar Surface Area: 162.51 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.46 | CX Basic pKa: 4.35 | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.25 | Np Likeness Score: -1.39 |
References
| 1. (2019) Heterocyclic compound, |
Source
Source(1):