| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4100767
Max Phase: Preclinical
Molecular Formula: C30H25Cl2N5O3S
Molecular Weight: 606.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(/C(N)=N\C(=N/S(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)c1
Standard InChI: InChI=1S/C30H25Cl2N5O3S/c1-40-25-9-5-8-22(18-25)29(33)34-30(36-41(38,39)26-16-14-24(32)15-17-26)37-19-27(20-6-3-2-4-7-20)28(35-37)21-10-12-23(31)13-11-21/h2-18,27H,19H2,1H3,(H2,33,34,36)
Standard InChI Key: GBALTQDOULZRTG-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: 606.54 | Molecular Weight (Monoisotopic): 605.1055 | AlogP: 5.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 6.24 | CX LogP: 6.20 | CX LogD: 6.17 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.22 | 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):