| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA329705
Max Phase: Preclinical
Molecular Formula: C25H50N4O2
Molecular Weight: 438.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)[C@@H](N)CCCCN
Standard InChI: InChI=1S/C25H50N4O2/c1-2-3-4-5-6-7-8-9-10-11-18-24(30)29-20-15-13-16-22(29)21-28-25(31)23(27)17-12-14-19-26/h22-23H,2-21,26-27H2,1H3,(H,28,31)/t22?,23-/m0/s1
Standard InChI Key: HXQRGYNEDCHJPJ-WCSIJFPASA-N
Associated Targets(non-human)
Prkca Protein kinase C, PKC; classical (135 Activities)
Prkaca cAMP-dependent protein kinase alpha-catalytic subunit (47 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Prkca Protein kinase C alpha (23 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 438.70 | Molecular Weight (Monoisotopic): 438.3934 | AlogP: 4.25 | #Rotatable Bonds: 18 |
| Polar Surface Area: 101.45 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.21 | CX LogP: 4.01 | CX LogD: 0.33 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.28 | Np Likeness Score: -0.12 |
References
| 1. Shearer BG, Sullivan JP, Carter JP, Mathew RM, Waid P, Connor JR, Patch RJ, Burch RM.. (1991) Substituted 2-(aminomethyl)piperidines: a novel class of selective protein kinase C inhibitors., 34 (9): [PMID:1895309] [10.1021/jm00113a038] |
Source
Source(1):