| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875591
Max Phase: Preclinical
Molecular Formula: C27H27F5N10O3
Molecular Weight: 634.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCC(=O)N(c1cnc(-c2cnc(OC)nc2)cn1)[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3ccn(C(F)F)n3)n2)CC1
Standard InChI: InChI=1S/C27H27F5N10O3/c1-44-14-22(43)42(21-13-33-20(12-34-21)15-9-36-26(45-2)37-10-15)17-5-3-16(4-6-17)38-25-35-11-18(27(30,31)32)23(39-25)19-7-8-41(40-19)24(28)29/h7-13,16-17,24H,3-6,14H2,1-2H3,(H,35,38,39)/t16-,17-
Standard InChI Key: FDNBFOBTNBNDAR-QAQDUYKDSA-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: 634.57 | Molecular Weight (Monoisotopic): 634.2188 | AlogP: 4.41 | #Rotatable Bonds: 10 |
| Polar Surface Area: 145.96 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.78 | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.25 | Np Likeness Score: -1.44 |
References
| 1. (2019) Heterocyclic compound, |
Source
Source(1):