ID: ALA3680115
Chembl Id: CHEMBL3680115
PubChem CID: 46234223
Max Phase: Preclinical
Molecular Formula: C24H33F3N4O
Molecular Weight: 450.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCNCC4)C3=O)c(C(F)(F)F)c2)C1
Standard InChI: InChI=1S/C24H33F3N4O/c1-17-3-2-12-30(17)19-6-13-29(16-19)18-4-5-21(20(15-18)24(25,26)27)31-14-9-23(22(31)32)7-10-28-11-8-23/h4-5,15,17,19,28H,2-3,6-14,16H2,1H3/t17-,19-/m0/s1
Standard InChI Key: ZLTAGZKWUJRWLE-HKUYNNGSSA-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: 450.55 | Molecular Weight (Monoisotopic): 450.2606 | AlogP: 3.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.82 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.26 | CX LogP: 3.04 | CX LogD: -1.83 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.76 | Np Likeness Score: -0.70 |
| 1. (2013) Substituted piperidine spiro pyrrolidinone and piperidinone, preparation and therapeutic use thereof, |
Source(1):
