ID: ALA97921
Chembl Id: CHEMBL97921
PubChem CID: 44330937
Max Phase: Preclinical
Molecular Formula: C29H58N4O2
Molecular Weight: 494.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)[C@@H](N)CCCCN
Standard InChI: InChI=1S/C29H58N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-28(34)33-24-19-17-20-26(33)25-32-29(35)27(31)21-16-18-23-30/h26-27H,2-25,30-31H2,1H3,(H,32,35)/t26?,27-/m0/s1
Standard InChI Key: AKSLSIIINOSPKU-GEVKEYJPSA-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: Small molecule | 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: 494.81 | Molecular Weight (Monoisotopic): 494.4560 | AlogP: 5.81 | #Rotatable Bonds: 22 |
| Polar Surface Area: 101.45 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.21 | CX LogP: 5.79 | CX LogD: 2.11 |
| Aromatic Rings: ┄ | Heavy Atoms: 35 | QED Weighted: 0.17 | Np Likeness Score: -0.10 |
| 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] |
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