ID: ALA123160
Chembl Id: CHEMBL123160
PubChem CID: 10710078
Max Phase: Preclinical
Molecular Formula: C12H14N4O4S
Molecular Weight: 310.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO/N=C1\CS(=O)(=O)c2cc(C(=O)N=C(N)N)c(C)cc21
Standard InChI: InChI=1S/C12H14N4O4S/c1-6-3-8-9(16-20-2)5-21(18,19)10(8)4-7(6)11(17)15-12(13)14/h3-4H,5H2,1-2H3,(H4,13,14,15,17)/b16-9+
Standard InChI Key: GULFTNWMBQBESD-CXUHLZMHSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 310.34 | Molecular Weight (Monoisotopic): 310.0736 | AlogP: -0.45 | #Rotatable Bonds: 2 |
| Polar Surface Area: 137.20 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.08 | CX LogP: -0.39 | CX LogD: -0.56 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.43 | Np Likeness Score: -0.69 |
| 1. Baumgarth M, Beier N, Gericke R.. (1998) Bicyclic acylguanidine Na+/H+ antiporter inhibitors., 41 (19): [PMID:9733499] [10.1021/jm981031w] |
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