ID: ALA3680099
Chembl Id: CHEMBL3680099
PubChem CID: 46235310
Max Phase: Preclinical
Molecular Formula: C31H45FN4O2
Molecular Weight: 524.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1CCCN1C1CCN(c2ccc(N3CCC4(CCN(C(=O)C5CCCCC5)CC4)C3=O)c(F)c2)CC1
Standard InChI: InChI=1S/C31H45FN4O2/c1-23-6-5-16-35(23)25-11-17-33(18-12-25)26-9-10-28(27(32)22-26)36-21-15-31(30(36)38)13-19-34(20-14-31)29(37)24-7-3-2-4-8-24/h9-10,22-25H,2-8,11-21H2,1H3/t23-/m0/s1
Standard InChI Key: ZWZSOHBMOTYKFF-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: 524.73 | Molecular Weight (Monoisotopic): 524.3527 | AlogP: 5.20 | #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: 10.26 | CX LogP: 4.08 | CX LogD: 1.31 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.54 | Np Likeness Score: -1.06 |
| 1. (2013) Substituted piperidine spiro pyrrolidinone and piperidinone, preparation and therapeutic use thereof, |
Source(1):
