ID: ALA2375595
Chembl Id: CHEMBL2375595
PubChem CID: 11978737
Max Phase: Preclinical
Molecular Formula: C21H31NO2
Molecular Weight: 329.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCC(O)(CC=C)c1ccc(OCCCN2CCCCC2)cc1
Standard InChI: InChI=1S/C21H31NO2/c1-3-13-21(23,14-4-2)19-9-11-20(12-10-19)24-18-8-17-22-15-6-5-7-16-22/h3-4,9-12,23H,1-2,5-8,13-18H2
Standard InChI Key: SRYJREKTTRLSIX-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: 329.48 | Molecular Weight (Monoisotopic): 329.2355 | AlogP: 4.28 | #Rotatable Bonds: 10 |
| 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: 13.95 | CX Basic pKa: 9.26 | CX LogP: 4.00 | CX LogD: 2.14 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.51 | Np Likeness Score: -0.64 |
| 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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