| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3656884
Max Phase: Preclinical
Molecular Formula: C27H37ClN6O
Molecular Weight: 497.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
Standard InChI: InChI=1S/C27H37ClN6O/c1-3-34(4-2)21-10-8-20(9-11-21)32-26-16-22(23(28)17-30-26)24-6-5-7-25(33-24)31-19-27(18-29)12-14-35-15-13-27/h5-7,16-17,20-21H,3-4,8-15,19H2,1-2H3,(H,30,32)(H,31,33)/t20-,21-
Standard InChI Key: MLKMJMPHKRKDEA-MEMLXQNLSA-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: 497.09 | Molecular Weight (Monoisotopic): 496.2717 | AlogP: 5.59 | #Rotatable Bonds: 9 |
| Polar Surface Area: 86.10 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.76 | CX LogP: 4.19 | CX LogD: 1.07 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.47 | Np Likeness Score: -1.32 |
References
| 1. (2014) Heteroaryl compounds and their uses, |
Source
Source(1):