ID: ALA3680112
Chembl Id: CHEMBL3680112
PubChem CID: 46235612
Max Phase: Preclinical
Molecular Formula: C29H37F3N4O2
Molecular Weight: 530.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(Cc5ccco5)CC4)C3=O)c(C(F)(F)F)c2)C1
Standard InChI: InChI=1S/C29H37F3N4O2/c1-21-4-2-12-35(21)23-8-13-34(19-23)22-6-7-26(25(18-22)29(30,31)32)36-16-11-28(27(36)37)9-14-33(15-10-28)20-24-5-3-17-38-24/h3,5-7,17-18,21,23H,2,4,8-16,19-20H2,1H3/t21-,23-/m0/s1
Standard InChI Key: SAKZWHDDNTUCCS-GMAHTHKFSA-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: 530.64 | Molecular Weight (Monoisotopic): 530.2869 | AlogP: 5.38 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.17 | Molecular Species: BASE | HBA: 5 | HBD: ┄ |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.68 | CX LogP: 4.20 | CX LogD: 1.08 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.52 | Np Likeness Score: -1.12 |
| 1. (2013) Substituted piperidine spiro pyrrolidinone and piperidinone, preparation and therapeutic use thereof, |
Source(1):
