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ID: ALA4459317
Max Phase: Preclinical
Molecular Formula: C16H19N3O2S
Molecular Weight: 317.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CSc1cccc(C(=O)Nc2nnc(C3CCCCC3)o2)c1
Standard InChI: InChI=1S/C16H19N3O2S/c1-22-13-9-5-8-12(10-13)14(20)17-16-19-18-15(21-16)11-6-3-2-4-7-11/h5,8-11H,2-4,6-7H2,1H3,(H,17,19,20)
Standard InChI Key: SHSLJROBVUNMGS-UHFFFAOYSA-N
Associated Targets(Human)
Brain adenylate cyclase 1 372 Activities
Adenylate cyclase type VIII 190 Activities
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HEK293 82097 Activities
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Adenylate cyclase type II 148 Activities
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Adenylate cyclase type V 137 Activities
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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: 317.41 | Molecular Weight (Monoisotopic): 317.1198 | AlogP: 4.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.29 | CX Basic pKa: | CX LogP: 3.60 | CX LogD: 3.59 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.86 | Np Likeness Score: -1.91 |
References
| 1. Kaur J, Soto-Velasquez M, Ding Z, Ghanbarpour A, Lill MA, van Rijn RM, Watts VJ, Flaherty DP.. (2019) Optimization of a 1,3,4-oxadiazole series for inhibition of Ca2+/calmodulin-stimulated activity of adenylyl cyclases 1 and 8 for the treatment of chronic pain., 162 [PMID:30472604] [10.1016/j.ejmech.2018.11.036] |
Source
Source(1):