| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4097409
Max Phase: Preclinical
Molecular Formula: C29H22Cl3N5O2S
Molecular Weight: 610.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C29H22Cl3N5O2S/c30-22-10-6-20(7-11-22)27-26(19-4-2-1-3-5-19)18-37(35-27)29(34-28(33)21-8-12-23(31)13-9-21)36-40(38,39)25-16-14-24(32)15-17-25/h1-17,26H,18H2,(H2,33,34,36)
Standard InChI Key: UAFSZWRCJFMEBV-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 |
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Properties
| Molecular Weight: 610.95 | Molecular Weight (Monoisotopic): 609.0560 | AlogP: 6.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.43 | CX LogP: 6.96 | CX LogD: 6.91 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.20 | Np Likeness Score: -0.83 |
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):