ID: ALA3680114
Chembl Id: CHEMBL3680114
PubChem CID: 46235761
Max Phase: Preclinical
Molecular Formula: C30H43F3N4O2
Molecular Weight: 548.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(CC5CCOCC5)CC4)C3=O)c(C(F)(F)F)c2)C1
Standard InChI: InChI=1S/C30H43F3N4O2/c1-22-3-2-12-36(22)25-6-13-35(21-25)24-4-5-27(26(19-24)30(31,32)33)37-16-11-29(28(37)38)9-14-34(15-10-29)20-23-7-17-39-18-8-23/h4-5,19,22-23,25H,2-3,6-18,20-21H2,1H3/t22-,25-/m0/s1
Standard InChI Key: CXKLHZUCDRRWFU-DHLKQENFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 548.69 | Molecular Weight (Monoisotopic): 548.3338 | AlogP: 5.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 39.26 | Molecular Species: BASE | HBA: 5 | HBD: ┄ |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.23 | CX LogP: 3.84 | CX LogD: -1.04 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.52 | Np Likeness Score: -0.92 |
| 1. (2013) Substituted piperidine spiro pyrrolidinone and piperidinone, preparation and therapeutic use thereof, |
Source(1):
