| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3656880
Max Phase: Preclinical
Molecular Formula: C26H32ClF3N6O2
Molecular Weight: 553.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC1(CNc2cccc(-c3cc(N[C@H]4CC[C@H](NCCOC(F)(F)F)CC4)ncc3Cl)n2)CCOCC1
Standard InChI: InChI=1S/C26H32ClF3N6O2/c27-21-15-33-24(35-19-6-4-18(5-7-19)32-10-13-38-26(28,29)30)14-20(21)22-2-1-3-23(36-22)34-17-25(16-31)8-11-37-12-9-25/h1-3,14-15,18-19,32H,4-13,17H2,(H,33,35)(H,34,36)/t18-,19-
Standard InChI Key: QIMDCYIJYDPKDO-WGSAOQKQSA-N
Associated Targets(Human)
Cyclin T1 379 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 553.03 | Molecular Weight (Monoisotopic): 552.2227 | AlogP: 5.38 | #Rotatable Bonds: 10 |
| Polar Surface Area: 104.12 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.08 | CX LogP: 4.64 | CX LogD: 2.07 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.34 | Np Likeness Score: -0.91 |
References
| 1. (2014) Heteroaryl compounds and their uses, |
Source
Source(1):