| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3656877
Max Phase: Preclinical
Molecular Formula: C23H28ClN5O2
Molecular Weight: 441.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC1(CNc2cccc(-c3cc(N[C@H]4CC[C@H](O)CC4)ncc3Cl)n2)CCOCC1
Standard InChI: InChI=1S/C23H28ClN5O2/c24-19-13-26-22(28-16-4-6-17(30)7-5-16)12-18(19)20-2-1-3-21(29-20)27-15-23(14-25)8-10-31-11-9-23/h1-3,12-13,16-17,30H,4-11,15H2,(H,26,28)(H,27,29)/t16-,17-
Standard InChI Key: QIBIYLXCABNMFT-QAQDUYKDSA-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: 441.96 | Molecular Weight (Monoisotopic): 441.1932 | AlogP: 4.24 | #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: 4.02 | CX LogP: 2.77 | CX LogD: 2.77 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.62 | Np Likeness Score: -0.86 |
References
| 1. (2014) Heteroaryl compounds and their uses, |
Source
Source(1):