ID: ALA3680106
Chembl Id: CHEMBL3680106
PubChem CID: 58478448
Max Phase: Preclinical
Molecular Formula: C32H39F3N4O2
Molecular Weight: 568.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(C(=O)Cc5ccccc5)CC4)C3=O)c(C(F)(F)F)c2)C1
Standard InChI: InChI=1S/C32H39F3N4O2/c1-23-6-5-15-38(23)26-11-16-37(22-26)25-9-10-28(27(21-25)32(33,34)35)39-19-14-31(30(39)41)12-17-36(18-13-31)29(40)20-24-7-3-2-4-8-24/h2-4,7-10,21,23,26H,5-6,11-20,22H2,1H3/t23-,26-/m0/s1
Standard InChI Key: JJNYCNLVKLXLOS-OZXSUGGESA-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: 568.68 | Molecular Weight (Monoisotopic): 568.3025 | AlogP: 5.36 | #Rotatable Bonds: 5 |
| 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: 9.67 | CX LogP: 4.48 | CX LogD: 2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.49 | Np Likeness Score: -0.94 |
| 1. (2013) Substituted piperidine spiro pyrrolidinone and piperidinone, preparation and therapeutic use thereof, |
Source(1):
