| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3656878
Max Phase: Preclinical
Molecular Formula: C25H33ClN6O
Molecular Weight: 469.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
Standard InChI: InChI=1S/C25H33ClN6O/c1-2-28-18-6-8-19(9-7-18)31-24-14-20(21(26)15-29-24)22-4-3-5-23(32-22)30-17-25(16-27)10-12-33-13-11-25/h3-5,14-15,18-19,28H,2,6-13,17H2,1H3,(H,29,31)(H,30,32)/t18-,19-
Standard InChI Key: AKLQTILQYJZJRC-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: 469.03 | Molecular Weight (Monoisotopic): 468.2404 | AlogP: 4.86 | #Rotatable Bonds: 8 |
| Polar Surface Area: 94.89 | Molecular Species: BASE | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.78 | CX LogP: 3.45 | CX LogD: 0.45 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.51 | Np Likeness Score: -0.89 |
References
| 1. (2014) Heteroaryl compounds and their uses, |
Source
Source(1):