| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA299493
Max Phase: Preclinical
Molecular Formula: C9H12N2O4S
Molecular Weight: 244.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1csc(C2OC(CO)C2CO)n1
Standard InChI: InChI=1S/C9H12N2O4S/c10-8(14)5-3-16-9(11-5)7-4(1-12)6(2-13)15-7/h3-4,6-7,12-13H,1-2H2,(H2,10,14)
Standard InChI Key: FIHYXNYWDSIAPK-UHFFFAOYSA-N
Associated Targets(non-human)
Nerve growth factor receptor Trk-A 41 Activities
PC-12 7051 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: 244.27 | Molecular Weight (Monoisotopic): 244.0518 | AlogP: -0.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 105.67 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.71 | CX Basic pKa: | CX LogP: -1.41 | CX LogD: -1.41 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.65 | Np Likeness Score: 0.67 |
References
| 1. Kikuchi Y, Nishiyama S, Yamamura S, Kato K, Fujiwara S, Umezawa K, Terada Y. (1996) Synthesis of C-oxetanosyl-thiazole and its carbocyclic analog nucleosides as potential chemotherapeutic agents, 6 (16): [10.1016/0960-894X(96)00340-X] |
Source
Source(1):