ID: ALA4566705
Chembl Id: CHEMBL4566705
PubChem CID: 86292753
Max Phase: Preclinical
Molecular Formula: C26H38N4O
Molecular Weight: 422.62
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)Cc1cc(CNC(=O)C2C3CN(CCC(C)(C)C)CC32)nn1-c1ccccc1
Standard InChI: InChI=1S/C26H38N4O/c1-18(2)13-21-14-19(28-30(21)20-9-7-6-8-10-20)15-27-25(31)24-22-16-29(17-23(22)24)12-11-26(3,4)5/h6-10,14,18,22-24H,11-13,15-17H2,1-5H3,(H,27,31)
Standard InChI Key: DOKOGLOPIXTMOO-UHFFFAOYSA-N
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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: 422.62 | Molecular Weight (Monoisotopic): 422.3046 | AlogP: 4.30 | #Rotatable Bonds: 8 |
| Polar Surface Area: 50.16 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.07 | CX LogP: 4.31 | CX LogD: 1.70 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.69 | Np Likeness Score: -0.91 |
| 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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