| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3656885
Max Phase: Preclinical
Molecular Formula: C24H35ClFN5O3
Molecular Weight: 496.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC[C@@H](C)N[C@H]1CC[C@H](Nc2cc(-c3ccc(F)c(NCC(CO)CO)n3)c(Cl)cn2)CC1
Standard InChI: InChI=1S/C24H35ClFN5O3/c1-15(14-34-2)29-17-3-5-18(6-4-17)30-23-9-19(20(25)11-27-23)22-8-7-21(26)24(31-22)28-10-16(12-32)13-33/h7-9,11,15-18,29,32-33H,3-6,10,12-14H2,1-2H3,(H,27,30)(H,28,31)/t15-,17-,18-/m1/s1
Standard InChI Key: IOKCSWCTTWDXNS-KBAYOESNSA-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: 496.03 | Molecular Weight (Monoisotopic): 495.2412 | AlogP: 3.30 | #Rotatable Bonds: 12 |
| Polar Surface Area: 111.56 | Molecular Species: BASE | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.18 | CX LogP: 2.23 | CX LogD: -0.42 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: -0.82 |
References
| 1. (2014) Heteroaryl compounds and their uses, |
Source
Source(1):