ID: ALA121787
Chembl Id: CHEMBL121787
PubChem CID: 10759512
Max Phase: Preclinical
Molecular Formula: C14H17N3O5S
Molecular Weight: 339.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CCC21OCCO1
Standard InChI: InChI=1S/C14H17N3O5S/c1-8-6-10-11(7-9(8)12(18)17-13(15)16)23(19,20)5-2-14(10)21-3-4-22-14/h6-7H,2-5H2,1H3,(H4,15,16,17,18)
Standard InChI Key: CIOWDLVIPMGCFN-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: 339.37 | Molecular Weight (Monoisotopic): 339.0889 | AlogP: -0.21 | #Rotatable Bonds: 1 |
| Polar Surface Area: 134.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.23 | CX Basic pKa: 7.47 | CX LogP: -0.02 | CX LogD: -0.36 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.53 | Np Likeness Score: -0.34 |
| 1. Baumgarth M, Beier N, Gericke R.. (1998) Bicyclic acylguanidine Na+/H+ antiporter inhibitors., 41 (19): [PMID:9733499] [10.1021/jm981031w] |
Source(1):
