ID: ALA2203870
Chembl Id: CHEMBL2203870
Cas Number: 89354-15-4
PubChem CID: 128950
Max Phase: Preclinical
Molecular Formula: C6H8N4O2
Molecular Weight: 168.16
Molecule Type: Small molecule
Associated Items:
Synonyms: Azepinomycin | Azepinomycin|89354-15-4|CHEMBL2203870|6-hydroxy-4,5,6,7-tetrahydroimidazo[4,5-e][1,4]diazepin-8(1h)-one|4,5,6,7-Tetrahydro-6-hydroxy-3H-imidazo-(4,5e)(1,4)diazepin-8-one|starbld0002815|DTXSID901008765|6-hydroxy-4,5,6,7-tetrahydro-1H-imidazo[4,5-e][1,4]diazepin-8-one|BDBM50401837|3,4,5,6-Tetrahydroimidazo[4,5-e][1,4]diazepine-6,8-diol|Imidazo(4,5-e)(1,4)diazepin-8(1H)-one, 4,5,6,7-tetrahydro-6-hydroxy-
Canonical SMILES: O=C1NC(O)CNc2nc[nH]c21
Standard InChI: InChI=1S/C6H8N4O2/c11-3-1-7-5-4(6(12)10-3)8-2-9-5/h2-3,7,11H,1H2,(H,8,9)(H,10,12)
Standard InChI Key: HCLYCONTUAROEE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 168.16 | Molecular Weight (Monoisotopic): 168.0647 | AlogP: -1.12 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 90.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.38 | CX Basic pKa: 4.15 | CX LogP: -0.97 | CX LogD: -0.97 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.39 | Np Likeness Score: 0.60 |
| 1. Chakraborty S, Shah NH, Fishbein JC, Hosmane RS.. (2012) Investigations into specificity of azepinomycin for inhibition of guanase: discrimination between the natural heterocyclic inhibitor and its synthetic nucleoside analogues., 22 (23): [PMID:23084905] [10.1016/j.bmcl.2012.09.053] |
| 2. Tantravedi S, Chakraborty S, Shah NH, Fishbein JC, Hosmane RS.. (2013) Analogs of iso-azepinomycin as potential transition-state analog inhibitors of guanase: synthesis, biochemical screening, and structure-activity correlations of various selectively substituted imidazo[4,5-e][1,4]diazepines., 21 (17): [PMID:23891230] [10.1016/j.bmc.2013.06.069] |
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