| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4105652
Max Phase: Preclinical
Molecular Formula: C25H23Cl2N5O2S2
Molecular Weight: 560.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCS/C(N)=N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
Standard InChI: InChI=1S/C25H23Cl2N5O2S2/c1-2-35-24(28)29-25(31-36(33,34)21-14-12-20(27)13-15-21)32-16-22(17-6-4-3-5-7-17)23(30-32)18-8-10-19(26)11-9-18/h3-15,22H,2,16H2,1H3,(H2,28,29,31)
Standard InChI Key: AUKQWTDOTAXTQT-UHFFFAOYSA-N
Associated Targets(non-human)
Cannabinoid CB1 receptor 739 Activities
Cannabinoid CB2 receptor 862 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 560.53 | Molecular Weight (Monoisotopic): 559.0670 | AlogP: 5.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.66 | CX LogP: 6.13 | CX LogD: 6.12 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.32 | Np Likeness Score: -0.91 |
References
| 1. Iyer MR, Cinar R, Katz A, Gao M, Erdelyi K, Jourdan T, Coffey NJ, Pacher P, Kunos G.. (2017) Design, Synthesis, and Biological Evaluation of Novel, Non-Brain-Penetrant, Hybrid Cannabinoid CB1R Inverse Agonist/Inducible Nitric Oxide Synthase (iNOS) Inhibitors for the Treatment of Liver Fibrosis., 60 (3): [PMID:28085283] [10.1021/acs.jmedchem.6b01504] |
Source
Source(1):