| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4875110
Max Phase: Preclinical
Molecular Formula: C27H25ClF6N10O2
Molecular Weight: 671.01
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ncc(-c2ccc(N(C(=O)NCC(F)(F)F)[C@H]3CC[C@H](Nc4ncc(C(F)(F)F)c(-c5n[nH]cc5Cl)n4)CC3)nc2)cn1
Standard InChI: InChI=1S/C27H25ClF6N10O2/c1-46-24-37-9-15(10-38-24)14-2-7-20(35-8-14)44(25(45)39-13-26(29,30)31)17-5-3-16(4-6-17)41-23-36-11-18(27(32,33)34)21(42-23)22-19(28)12-40-43-22/h2,7-12,16-17H,3-6,13H2,1H3,(H,39,45)(H,40,43)(H,36,41,42)/t16-,17-
Standard InChI Key: GFTRRKYWHGQUKE-QAQDUYKDSA-N
Associated Targets(Human)
CDK12/Cyclin K 892 Activities
A2780 11979 Activities
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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: 671.01 | Molecular Weight (Monoisotopic): 670.1755 | AlogP: 5.90 | #Rotatable Bonds: 8 |
| Polar Surface Area: 146.73 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.58 | CX Basic pKa: 2.92 | CX LogP: 4.88 | CX LogD: 4.88 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.20 | Np Likeness Score: -1.52 |
References
| 1. (2019) Heterocyclic compound, |
Source
Source(1):