ID: ALA3680108
Chembl Id: CHEMBL3680108
PubChem CID: 46235609
Max Phase: Preclinical
Molecular Formula: C35H39F3N4O2
Molecular Weight: 604.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(C(=O)c5ccc6ccccc6c5)CC4)C3=O)c(C(F)(F)F)c2)C1
Standard InChI: InChI=1S/C35H39F3N4O2/c1-24-5-4-16-41(24)29-12-17-40(23-29)28-10-11-31(30(22-28)35(36,37)38)42-20-15-34(33(42)44)13-18-39(19-14-34)32(43)27-9-8-25-6-2-3-7-26(25)21-27/h2-3,6-11,21-22,24,29H,4-5,12-20,23H2,1H3/t24-,29-/m0/s1
Standard InChI Key: ZMFQMLNWUFCHEL-OUTSHDOLSA-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: 604.72 | Molecular Weight (Monoisotopic): 604.3025 | AlogP: 6.58 | #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: 5.49 | CX LogD: 3.24 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.34 | Np Likeness Score: -0.94 |
| 1. (2013) Substituted piperidine spiro pyrrolidinone and piperidinone, preparation and therapeutic use thereof, |
Source(1):
