ID: ALA374469
Chembl Id: CHEMBL374469
PubChem CID: 16126716
Max Phase: Preclinical
Molecular Formula: C14H14N4O3
Molecular Weight: 286.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC(CO)C(=O)Nc2c1ncn2Cc1ccccc1
Standard InChI: InChI=1S/C14H14N4O3/c19-7-10-13(20)17-12-11(14(21)16-10)15-8-18(12)6-9-4-2-1-3-5-9/h1-5,8,10,19H,6-7H2,(H,16,21)(H,17,20)
Standard InChI Key: LXEWAHUCHFYGPZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 286.29 | Molecular Weight (Monoisotopic): 286.1066 | AlogP: -0.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.11 | CX Basic pKa: 2.57 | CX LogP: 0.46 | CX LogD: 0.46 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: -0.21 |
| 1. Ujjinamatada RK, Bhan A, Hosmane RS.. (2006) Design of inhibitors against guanase: synthesis and biochemical evaluation of analogues of azepinomycin., 16 (21): [PMID:16920357] [10.1016/j.bmcl.2006.08.033] |
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