ID: ALA3680103
Chembl Id: CHEMBL3680103
PubChem CID: 46235462
Max Phase: Preclinical
Molecular Formula: C30H45FN4O
Molecular Weight: 496.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1CCCN1C1CCN(c2ccc(N3CCC4(CCN(CC5CCCC5)CC4)C3=O)c(F)c2)CC1
Standard InChI: InChI=1S/C30H45FN4O/c1-23-5-4-15-34(23)25-10-16-33(17-11-25)26-8-9-28(27(31)21-26)35-20-14-30(29(35)36)12-18-32(19-13-30)22-24-6-2-3-7-24/h8-9,21,23-25H,2-7,10-20,22H2,1H3/t23-/m0/s1
Standard InChI Key: PCUDMIQWRAJEOI-QHCPKHFHSA-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: 496.72 | Molecular Weight (Monoisotopic): 496.3577 | AlogP: 5.29 | #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: 10.52 | CX LogP: 4.41 | CX LogD: -1.06 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.55 | Np Likeness Score: -0.97 |
| 1. (2013) Substituted piperidine spiro pyrrolidinone and piperidinone, preparation and therapeutic use thereof, |
Source(1):
