ID: ALA3680098
Chembl Id: CHEMBL3680098
PubChem CID: 46235164
Max Phase: Preclinical
Molecular Formula: C31H39FN4O2
Molecular Weight: 518.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1CCCN1C1CCN(c2ccc(N3CCC4(CCN(C(=O)c5ccc(F)cc5)CC4)C3=O)cc2)CC1
Standard InChI: InChI=1S/C31H39FN4O2/c1-23-3-2-17-35(23)28-12-18-33(19-13-28)26-8-10-27(11-9-26)36-22-16-31(30(36)38)14-20-34(21-15-31)29(37)24-4-6-25(32)7-5-24/h4-11,23,28H,2-3,12-22H2,1H3/t23-/m0/s1
Standard InChI Key: ORMNFPDDUZBUJR-QHCPKHFHSA-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: 518.68 | Molecular Weight (Monoisotopic): 518.3057 | AlogP: 4.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.10 | Molecular Species: BASE | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.34 | CX LogP: 3.83 | CX LogD: 0.99 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.58 | Np Likeness Score: -1.07 |
| 1. (2013) Substituted piperidine spiro pyrrolidinone and piperidinone, preparation and therapeutic use thereof, |
Source(1):
