| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4088193
Max Phase: Preclinical
Molecular Formula: C25H24ClN5O3S
Molecular Weight: 510.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)/N=C(\N=C(/C)N)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
Standard InChI: InChI=1S/C25H24ClN5O3S/c1-17(27)28-25(30-35(32,33)22-14-12-21(34-2)13-15-22)31-16-23(18-6-4-3-5-7-18)24(29-31)19-8-10-20(26)11-9-19/h3-15,23H,16H2,1-2H3,(H2,27,28,30)
Standard InChI Key: USZJQXRJRFDUQO-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 |
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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: 510.02 | Molecular Weight (Monoisotopic): 509.1288 | AlogP: 4.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.85 | CX LogP: 3.74 | CX LogD: 3.16 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.41 | Np Likeness Score: -0.81 |
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):