| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4876690
Max Phase: Preclinical
Molecular Formula: C26H24ClF6N11O2
Molecular Weight: 671.99
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ncc(-c2cnc(N(C(=O)NCC(F)(F)F)[C@H]3CC[C@H](Nc4ncc(C(F)(F)F)c(-c5n[nH]cc5Cl)n4)CC3)cn2)cn1
Standard InChI: InChI=1S/C26H24ClF6N11O2/c1-46-23-37-6-13(7-38-23)18-10-35-19(11-34-18)44(24(45)39-12-25(28,29)30)15-4-2-14(3-5-15)41-22-36-8-16(26(31,32)33)20(42-22)21-17(27)9-40-43-21/h6-11,14-15H,2-5,12H2,1H3,(H,39,45)(H,40,43)(H,36,41,42)/t14-,15-
Standard InChI Key: WUDLYHZPYWEIEZ-SHTZXODSSA-N
Associated Targets(Human)
CDK12/Cyclin K 892 Activities
A2780 11979 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: 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 |
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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: 671.99 | Molecular Weight (Monoisotopic): 671.1707 | AlogP: 5.30 | #Rotatable Bonds: 8 |
| Polar Surface Area: 159.62 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.58 | CX Basic pKa: 2.40 | CX LogP: 4.05 | CX LogD: 4.05 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.21 | Np Likeness Score: -1.49 |
References
| 1. (2019) Heterocyclic compound, |
Source
Source(1):