ID: ALA4452842
Chembl Id: CHEMBL4452842
PubChem CID: 4154232
Max Phase: Preclinical
Molecular Formula: C10H12N4O3S
Molecular Weight: 268.30
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)CCCCSc1ncnc2[nH]c(=O)[nH]c12
Standard InChI: InChI=1S/C10H12N4O3S/c15-6(16)3-1-2-4-18-9-7-8(11-5-12-9)14-10(17)13-7/h5H,1-4H2,(H,15,16)(H2,11,12,13,14,17)
Standard InChI Key: AOTNURUEMMPART-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 268.30 | Molecular Weight (Monoisotopic): 268.0630 | AlogP: 0.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 111.73 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.50 | CX Basic pKa: 2.35 | CX LogP: 1.08 | CX LogD: -2.03 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.41 | Np Likeness Score: -0.65 |
| 1. Fratev F, Miranda-Arango M, Lopez AB, Padilla E, Sirimulla S.. (2019) Discovery of GlyT2 Inhibitors Using Structure-Based Pharmacophore Screening and Selectivity Studies by FEP+ Calculations., 10 (6): [PMID:31223446] [10.1021/acsmedchemlett.9b00003] |
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