ID: ALA445376
Chembl Id: CHEMBL445376
PubChem CID: 10709121
Max Phase: Preclinical
Molecular Formula: C12H15N3O4S
Molecular Weight: 297.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC1CS(=O)(=O)c2cc(C(=O)N=C(N)N)c(C)cc21
Standard InChI: InChI=1S/C12H15N3O4S/c1-6-3-8-9(19-2)5-20(17,18)10(8)4-7(6)11(16)15-12(13)14/h3-4,9H,5H2,1-2H3,(H4,13,14,15,16)
Standard InChI Key: MUWGVUZEVWNQEK-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: Small molecule | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 297.34 | Molecular Weight (Monoisotopic): 297.0783 | AlogP: -0.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 124.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.75 | CX Basic pKa: 7.55 | CX LogP: -0.58 | CX LogD: -0.95 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: -0.30 |
| 1. Baumgarth M, Beier N, Gericke R.. (1998) Bicyclic acylguanidine Na+/H+ antiporter inhibitors., 41 (19): [PMID:9733499] [10.1021/jm981031w] |
Source(1):
