| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5282889
Max Phase: Preclinical
Molecular Formula: C22H24BrNO
Molecular Weight: 398.34
Associated Items:
Representations
Canonical SMILES: CCCCCn1c(C)c(Br)c(C(=O)c2cccc3ccccc23)c1C
Standard InChI: InChI=1S/C22H24BrNO/c1-4-5-8-14-24-15(2)20(21(23)16(24)3)22(25)19-13-9-11-17-10-6-7-12-18(17)19/h6-7,9-13H,4-5,8,14H2,1-3H3
Standard InChI Key: OJCIPDIKAMTTAD-UHFFFAOYSA-N
Associated Targets(Human)
CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)
Associated Targets(non-human)
Cnr1 Cannabinoid CB1 receptor (3458 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: | 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 |
|---|
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: 398.34 | Molecular Weight (Monoisotopic): 397.1041 | AlogP: 6.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 22.00 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.66 | CX LogD: 6.66 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.35 | Np Likeness Score: -0.65 |
References
| 1. Ahmad S, Alam O, Naim MJ, Shaquiquzzaman M, Alam MM, Iqbal M.. (2018) Pyrrole: An insight into recent pharmacological advances with structure activity relationship., 157 [PMID:30119011] [10.1016/j.ejmech.2018.08.002] |
Source
Source(1):