ID: ALA2375593
Chembl Id: CHEMBL2375593
PubChem CID: 71601692
Max Phase: Preclinical
Molecular Formula: C19H31NO2
Molecular Weight: 305.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(O)(CC)c1ccc(OCCCN2CCCCC2)cc1
Standard InChI: InChI=1S/C19H31NO2/c1-3-19(21,4-2)17-9-11-18(12-10-17)22-16-8-15-20-13-6-5-7-14-20/h9-12,21H,3-8,13-16H2,1-2H3
Standard InChI Key: OXDUOCLJDKRSAJ-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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 305.46 | Molecular Weight (Monoisotopic): 305.2355 | AlogP: 3.95 | #Rotatable Bonds: 8 |
| Polar Surface Area: 32.70 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.26 | CX LogP: 3.72 | CX LogD: 1.86 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -0.75 |
| 1. Labeeuw O, Levoin N, Poupardin-Olivier O, Calmels T, Ligneau X, Berrebi-Bertrand I, Robert P, Lecomte JM, Schwartz JC, Capet M.. (2013) Novel and highly potent histamine H3 receptor ligands. Part 3: an alcohol function to improve the pharmacokinetic profile., 23 (9): [PMID:23535326] [10.1016/j.bmcl.2013.02.118] |
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