ID: ALA122238
Chembl Id: CHEMBL122238
PubChem CID: 10519966
Max Phase: Preclinical
Molecular Formula: C15H21N3O3S
Molecular Weight: 323.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CC(C)(C)S(=O)(=O)c2cc(C(=O)N=C(N)N)ccc21
Standard InChI: InChI=1S/C15H21N3O3S/c1-14(2)8-15(3,4)22(20,21)11-7-9(5-6-10(11)14)12(19)18-13(16)17/h5-7H,8H2,1-4H3,(H4,16,17,18,19)
Standard InChI Key: VMYGNXUAPVJTHT-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 323.42 | Molecular Weight (Monoisotopic): 323.1304 | AlogP: 1.33 | #Rotatable Bonds: 1 |
| Polar Surface Area: 115.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.60 | CX LogP: 1.22 | CX LogD: 0.81 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.60 | Np Likeness Score: -0.31 |
| 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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