ID: ALA3680109
Chembl Id: CHEMBL3680109
PubChem CID: 46235610
Max Phase: Preclinical
Molecular Formula: C31H37F3N4O2
Molecular Weight: 554.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(C(=O)c5ccccc5)CC4)C3=O)c(C(F)(F)F)c2)C1
Standard InChI: InChI=1S/C31H37F3N4O2/c1-22-6-5-15-37(22)25-11-16-36(21-25)24-9-10-27(26(20-24)31(32,33)34)38-19-14-30(29(38)40)12-17-35(18-13-30)28(39)23-7-3-2-4-8-23/h2-4,7-10,20,22,25H,5-6,11-19,21H2,1H3/t22-,25-/m0/s1
Standard InChI Key: FFMCJPBNLPAPGA-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: 554.66 | Molecular Weight (Monoisotopic): 554.2869 | AlogP: 5.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.10 | Molecular Species: BASE | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.67 | CX LogP: 4.50 | CX LogD: 2.26 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.51 | Np Likeness Score: -1.00 |
| 1. (2013) Substituted piperidine spiro pyrrolidinone and piperidinone, preparation and therapeutic use thereof, |
Source(1):
