ID: ALA3680104
Chembl Id: CHEMBL3680104
PubChem CID: 46235463
Max Phase: Preclinical
Molecular Formula: C32H47F3N4O
Molecular Weight: 560.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1CCCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(CC5CCCCC5)CC4)C3=O)c(C(F)(F)F)c2)C1
Standard InChI: InChI=1S/C32H47F3N4O/c1-24-7-5-6-16-38(24)27-12-17-37(23-27)26-10-11-29(28(21-26)32(33,34)35)39-20-15-31(30(39)40)13-18-36(19-14-31)22-25-8-3-2-4-9-25/h10-11,21,24-25,27H,2-9,12-20,22-23H2,1H3/t24-,27-/m0/s1
Standard InChI Key: IKHPFDZTDRAHRJ-IGKIAQTJSA-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: 560.75 | Molecular Weight (Monoisotopic): 560.3702 | AlogP: 6.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 30.03 | Molecular Species: BASE | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.32 | CX LogP: 5.98 | CX LogD: 1.10 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.41 | Np Likeness Score: -0.87 |
| 1. (2013) Substituted piperidine spiro pyrrolidinone and piperidinone, preparation and therapeutic use thereof, |
Source(1):
