ID: ALA3680100
Chembl Id: CHEMBL3680100
PubChem CID: 46235311
Max Phase: Preclinical
Molecular Formula: C30H39FN4O3S
Molecular Weight: 554.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1CCCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(S(=O)(=O)c5ccc(F)cc5)CC4)C3=O)cc2)C1
Standard InChI: InChI=1S/C30H39FN4O3S/c1-23-4-2-3-17-34(23)27-13-18-32(22-27)25-7-9-26(10-8-25)35-21-16-30(29(35)36)14-19-33(20-15-30)39(37,38)28-11-5-24(31)6-12-28/h5-12,23,27H,2-4,13-22H2,1H3/t23-,27-/m0/s1
Standard InChI Key: FAQKUKDPVKOSEV-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: 554.73 | Molecular Weight (Monoisotopic): 554.2727 | AlogP: 4.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.17 | 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: 3.97 | CX LogD: 1.72 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.55 | Np Likeness Score: -1.25 |
| 1. (2013) Substituted piperidine spiro pyrrolidinone and piperidinone, preparation and therapeutic use thereof, |
Source(1):
