ID: ALA3680113
Chembl Id: CHEMBL3680113
PubChem CID: 46235613
Max Phase: Preclinical
Molecular Formula: C28H39F3N4O
Molecular Weight: 504.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(CC5CC5)CC4)C3=O)c(C(F)(F)F)c2)C1
Standard InChI: InChI=1S/C28H39F3N4O/c1-20-3-2-12-34(20)23-8-13-33(19-23)22-6-7-25(24(17-22)28(29,30)31)35-16-11-27(26(35)36)9-14-32(15-10-27)18-21-4-5-21/h6-7,17,20-21,23H,2-5,8-16,18-19H2,1H3/t20-,23-/m0/s1
Standard InChI Key: CKMDQCQDFQXMDO-REWPJTCUSA-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: 504.64 | Molecular Weight (Monoisotopic): 504.3076 | AlogP: 5.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 30.03 | Molecular Species: BASE | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.01 | CX LogP: 4.20 | CX LogD: -0.36 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.56 | Np Likeness Score: -0.95 |
| 1. (2013) Substituted piperidine spiro pyrrolidinone and piperidinone, preparation and therapeutic use thereof, |
Source(1):
