ID: ALA4446829
Chembl Id: CHEMBL4446829
PubChem CID: 86292751
Max Phase: Preclinical
Molecular Formula: C26H30N4O3S
Molecular Weight: 478.62
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)Cc1cc(CNC(=O)C2C3CN(S(=O)(=O)c4ccccc4)CC32)nn1-c1ccccc1
Standard InChI: InChI=1S/C26H30N4O3S/c1-18(2)13-21-14-19(28-30(21)20-9-5-3-6-10-20)15-27-26(31)25-23-16-29(17-24(23)25)34(32,33)22-11-7-4-8-12-22/h3-12,14,18,23-25H,13,15-17H2,1-2H3,(H,27,31)
Standard InChI Key: AWLQMQFWSWAXDJ-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 478.62 | Molecular Weight (Monoisotopic): 478.2039 | AlogP: 3.25 | #Rotatable Bonds: 8 |
| Polar Surface Area: 84.30 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.44 | CX Basic pKa: 1.49 | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.54 | Np Likeness Score: -1.17 |
| 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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