ID: ALA3680101
Chembl Id: CHEMBL3680101
PubChem CID: 46235312
Max Phase: Preclinical
Molecular Formula: C30H44N4O3
Molecular Weight: 508.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1CCCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(C(=O)C5CCOCC5)CC4)C3=O)cc2)C1
Standard InChI: InChI=1S/C30H44N4O3/c1-23-4-2-3-15-33(23)27-9-16-32(22-27)25-5-7-26(8-6-25)34-19-14-30(29(34)36)12-17-31(18-13-30)28(35)24-10-20-37-21-11-24/h5-8,23-24,27H,2-4,9-22H2,1H3/t23-,27-/m0/s1
Standard InChI Key: XNXRNNXYLYEHNX-HOFKKMOUSA-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: 508.71 | Molecular Weight (Monoisotopic): 508.3413 | AlogP: 3.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.33 | Molecular Species: BASE | HBA: 5 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.67 | CX LogP: 2.63 | CX LogD: 0.39 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.62 | Np Likeness Score: -0.84 |
| 1. (2013) Substituted piperidine spiro pyrrolidinone and piperidinone, preparation and therapeutic use thereof, |
Source(1):
