| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3656876
Max Phase: Preclinical
Molecular Formula: C23H27ClFN5O2
Molecular Weight: 459.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC1(CNc2nc(-c3cc(N[C@H]4CC[C@H](O)CC4)ncc3Cl)ccc2F)CCOCC1
Standard InChI: InChI=1S/C23H27ClFN5O2/c24-18-12-27-21(29-15-1-3-16(31)4-2-15)11-17(18)20-6-5-19(25)22(30-20)28-14-23(13-26)7-9-32-10-8-23/h5-6,11-12,15-16,31H,1-4,7-10,14H2,(H,27,29)(H,28,30)/t15-,16-
Standard InChI Key: BTTVMKDPXLZLII-WKILWMFISA-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: 459.95 | Molecular Weight (Monoisotopic): 459.1837 | AlogP: 4.38 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.05 | CX LogP: 2.91 | CX LogD: 2.91 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.59 | Np Likeness Score: -0.96 |
References
| 1. (2014) Heteroaryl compounds and their uses, |
Source
Source(1):