ID: ALA2397937
Chembl Id: CHEMBL2397937
PubChem CID: 71713343
Max Phase: Preclinical
Molecular Formula: C14H16N4O6
Molecular Weight: 336.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC(CO)(CO)CO)c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1
Standard InChI: InChI=1S/C14H16N4O6/c19-6-14(7-20,8-21)15-13(22)12-5-11(16-17-12)9-1-3-10(4-2-9)18(23)24/h1-5,19-21H,6-8H2,(H,15,22)(H,16,17)
Standard InChI Key: CIBKZQMCPLVKFA-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: 336.30 | Molecular Weight (Monoisotopic): 336.1070 | AlogP: -0.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 161.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.67 | CX Basic pKa: 0.49 | CX LogP: -0.84 | CX LogD: -0.84 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.33 | Np Likeness Score: -1.37 |
| 1. Tian W, Han G, Zhu J, Qi J, Chen Q, Zhao J, Zheng C, Zhang L, Zhou Y, Lv J.. (2013) Synthesis and acrosin inhibitory activities of 5-phenyl-1H-pyrazole-3-carboxylic acid amide derivatives., 23 (14): [PMID:23746472] [10.1016/j.bmcl.2013.05.031] |
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