| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5081956
Max Phase: Preclinical
Molecular Formula: C16H14Cl2N4O2
Molecular Weight: 365.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CO)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4cn[nH]c4)c3c2C1
Standard InChI: InChI=1S/C16H14Cl2N4O2/c17-11-3-9(8-4-19-20-5-8)14-10-6-22(13(24)7-23)2-1-12(10)21-16(14)15(11)18/h3-5,21,23H,1-2,6-7H2,(H,19,20)
Standard InChI Key: UUDFSTGSYHGEEV-UHFFFAOYSA-N
Associated Targets(Human)
Cyclic GMP-AMP synthase 693 Activities
THP-1 11052 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Cyclic GMP-AMP synthase 121 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: Unknown | 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: 365.22 | Molecular Weight (Monoisotopic): 364.0494 | AlogP: 2.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 85.01 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.45 | CX Basic pKa: 2.27 | CX LogP: 1.31 | CX LogD: 1.31 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: -1.18 |
References
| 1. Tan J, Wu B, Chen T, Fan C, Zhao J, Xiong C, Feng C, Xiao R, Ding C, Tang W, Zhang A.. (2021) Synthesis and Pharmacological Evaluation of Tetrahydro-γ-carboline Derivatives as Potent Anti-inflammatory Agents Targeting Cyclic GMP-AMP Synthase., 64 (11.0): [PMID:34044539] [10.1021/acs.jmedchem.1c00398] |
| 2. Zhao J, Xiao R, Zeng R, He E, Zhang A.. (2022) Small molecules targeting cGAS-STING pathway for autoimmune disease., 238 [PMID:35635952] [10.1016/j.ejmech.2022.114480] |
Source
Source(1):