ID: ALA3680102
Chembl Id: CHEMBL3680102
PubChem CID: 46235314
Max Phase: Preclinical
Molecular Formula: C28H41FN4O
Molecular Weight: 468.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1CCCN1C1CCN(c2ccc(N3CCC4(CCN(CC5CC5)CC4)C3=O)c(F)c2)CC1
Standard InChI: InChI=1S/C28H41FN4O/c1-21-3-2-13-32(21)23-8-14-31(15-9-23)24-6-7-26(25(29)19-24)33-18-12-28(27(33)34)10-16-30(17-11-28)20-22-4-5-22/h6-7,19,21-23H,2-5,8-18,20H2,1H3/t21-/m0/s1
Standard InChI Key: QQBVWFYKJQXXBM-NRFANRHFSA-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: 468.66 | Molecular Weight (Monoisotopic): 468.3264 | AlogP: 4.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 30.03 | Molecular Species: BASE | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.37 | CX LogP: 3.52 | CX LogD: -1.55 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.64 | Np Likeness Score: -1.03 |
| 1. (2013) Substituted piperidine spiro pyrrolidinone and piperidinone, preparation and therapeutic use thereof, |
Source(1):
