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ID: ALA2418813
Max Phase: Preclinical
Molecular Formula: C20H17N3O3S
Molecular Weight: 379.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1csc(Nc2ccc3c(c2)OCO3)n1)N1CCc2ccccc2C1
Standard InChI: InChI=1S/C20H17N3O3S/c24-19(23-8-7-13-3-1-2-4-14(13)10-23)16-11-27-20(22-16)21-15-5-6-17-18(9-15)26-12-25-17/h1-6,9,11H,7-8,10,12H2,(H,21,22)
Standard InChI Key: JFIIPBIYIJFPEE-UHFFFAOYSA-N
Associated Targets(Human)
Short transient receptor potential channel 6 65 Activities
Short transient receptor potential channel 3 70 Activities
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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: 379.44 | Molecular Weight (Monoisotopic): 379.0991 | AlogP: 3.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.34 | CX Basic pKa: | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -1.81 |
References
| 1. Washburn DG, Holt DA, Dodson J, McAtee JJ, Terrell LR, Barton L, Manns S, Waszkiewicz A, Pritchard C, Gillie DJ, Morrow DM, Davenport EA, Lozinskaya IM, Guss J, Basilla JB, Negron LK, Klein M, Willette RN, Fries RE, Jensen TC, Xu X, Schnackenberg CG, Marino JP.. (2013) The discovery of potent blockers of the canonical transient receptor channels, TRPC3 and TRPC6, based on an anilino-thiazole pharmacophore., 23 (17): [PMID:23886683] [10.1016/j.bmcl.2013.06.047] |
Source
Source(1):