ID: ALA4590322
Chembl Id: CHEMBL4590322
PubChem CID: 155567679
Max Phase: Preclinical
Molecular Formula: C19H31N3O2
Molecular Weight: 333.48
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)c1cc(C(=O)NCC2C3CN(CCC(C)(C)C)CC23)on1
Standard InChI: InChI=1S/C19H31N3O2/c1-12(2)16-8-17(24-21-16)18(23)20-9-13-14-10-22(11-15(13)14)7-6-19(3,4)5/h8,12-15H,6-7,9-11H2,1-5H3,(H,20,23)
Standard InChI Key: DAMWDHKUKKYJOM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 333.48 | Molecular Weight (Monoisotopic): 333.2416 | AlogP: 3.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.37 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.47 | CX Basic pKa: 10.17 | CX LogP: 2.31 | CX LogD: -0.24 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.87 | Np Likeness Score: -1.05 |
| 1. Kim JH, Nam G.. (2016) Synthesis and evaluation of 6-pyrazoylamido-3N-substituted azabicyclo[3,1,0]hexane derivatives as T-type calcium channel inhibitors for treatment of neuropathic pain., 24 (21): [PMID:27591007] [10.1016/j.bmc.2016.06.006] |
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