ID: ALA3680107
Chembl Id: CHEMBL3680107
PubChem CID: 46235466
Max Phase: Preclinical
Molecular Formula: C27H37F3N4O3
Molecular Weight: 522.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCC(=O)N1CCC2(CC1)CCN(c1ccc(N3CC[C@H](N4CCC[C@@H]4C)C3)cc1C(F)(F)F)C2=O
Standard InChI: InChI=1S/C27H37F3N4O3/c1-19-4-3-11-33(19)21-7-12-32(17-21)20-5-6-23(22(16-20)27(28,29)30)34-15-10-26(25(34)36)8-13-31(14-9-26)24(35)18-37-2/h5-6,16,19,21H,3-4,7-15,17-18H2,1-2H3/t19-,21-/m0/s1
Standard InChI Key: VYZYLRONQXAQQK-FPOVZHCZSA-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: 522.61 | Molecular Weight (Monoisotopic): 522.2818 | AlogP: 3.76 | #Rotatable Bonds: 5 |
| 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: 2.47 | CX LogD: 0.23 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.59 | Np Likeness Score: -1.03 |
| 1. (2013) Substituted piperidine spiro pyrrolidinone and piperidinone, preparation and therapeutic use thereof, |
Source(1):
