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ID: ALA334923
Max Phase: Preclinical
Molecular Formula: C14H17N3OS
Molecular Weight: 275.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1csc2c1-n1cccc1/C2=N/OCCN(C)C
Standard InChI: InChI=1S/C14H17N3OS/c1-10-9-19-14-12(15-18-8-7-16(2)3)11-5-4-6-17(11)13(10)14/h4-6,9H,7-8H2,1-3H3/b15-12-
Standard InChI Key: BOHGZALGHLQJNA-QINSGFPZSA-N
Associated Targets(Human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 275.38 | Molecular Weight (Monoisotopic): 275.1092 | AlogP: 2.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.82 | CX LogP: 3.17 | CX LogD: 2.61 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.54 | Np Likeness Score: -1.23 |
References
| 1. Baglin I, Daveu C, Lancelot JC, Bureau R, Dauphin F, Pfeiffer B, Renard P, Delagrange P, Rault S.. (2001) First tricyclic oximino derivatives as 5-HT3 ligands., 11 (4): [PMID:11229746] [10.1016/s0960-894x(00)00691-0] |
