ID: ALA4582429
Chembl Id: CHEMBL4582429
PubChem CID: 86292937
Max Phase: Preclinical
Molecular Formula: C29H33F3N4O
Molecular Weight: 510.60
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)Cc1cc(CNC(=O)C2C3CN(CCc4ccc(C(F)(F)F)cc4)CC32)nn1-c1ccccc1
Standard InChI: InChI=1S/C29H33F3N4O/c1-19(2)14-24-15-22(34-36(24)23-6-4-3-5-7-23)16-33-28(37)27-25-17-35(18-26(25)27)13-12-20-8-10-21(11-9-20)29(30,31)32/h3-11,15,19,25-27H,12-14,16-18H2,1-2H3,(H,33,37)
Standard InChI Key: NPUNZYLMLBWXMU-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 |
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| Molecular Weight: 510.60 | Molecular Weight (Monoisotopic): 510.2606 | AlogP: 5.13 | #Rotatable Bonds: 9 |
| Polar Surface Area: 50.16 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.95 | CX Basic pKa: 9.12 | CX LogP: 5.29 | CX LogD: 3.57 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.43 | Np Likeness Score: -1.02 |
| 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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