ID: ALA3680110
Chembl Id: CHEMBL3680110
PubChem CID: 46235611
Max Phase: Preclinical
Molecular Formula: C29H35F3N4O3
Molecular Weight: 544.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCC4(CCN(C(=O)c5ccoc5)CC4)C3=O)c(C(F)(F)F)c2)C1
Standard InChI: InChI=1S/C29H35F3N4O3/c1-20-3-2-11-35(20)23-6-12-34(18-23)22-4-5-25(24(17-22)29(30,31)32)36-15-10-28(27(36)38)8-13-33(14-9-28)26(37)21-7-16-39-19-21/h4-5,7,16-17,19-20,23H,2-3,6,8-15,18H2,1H3/t20-,23-/m0/s1
Standard InChI Key: AHOLDHVYFHBULL-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: 544.62 | Molecular Weight (Monoisotopic): 544.2661 | AlogP: 5.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.24 | Molecular Species: BASE | HBA: 5 | HBD: ┄ |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.67 | CX LogP: 3.64 | CX LogD: 1.40 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.54 | Np Likeness Score: -0.86 |
| 1. (2013) Substituted piperidine spiro pyrrolidinone and piperidinone, preparation and therapeutic use thereof, |
Source(1):
