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SID26731930
ID: ALA1465451
Chembl Id: CHEMBL1465451
PubChem CID: 16746129
Max Phase: Preclinical
Molecular Formula: C19H16N4O4
Molecular Weight: 364.36
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC1(c2nnc(Cc3ccccc3)o2)CC(c2ccc([N+](=O)[O-])cc2)=NO1
Standard InChI: InChI=1S/C19H16N4O4/c1-19(18-21-20-17(26-18)11-13-5-3-2-4-6-13)12-16(22-27-19)14-7-9-15(10-8-14)23(24)25/h2-10H,11-12H2,1H3
Standard InChI Key: MAWOPMMGPNIJCZ-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 364.36 | Molecular Weight (Monoisotopic): 364.1172 | AlogP: 3.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.27 | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -0.87 |
References
| 1. PubChem BioAssay data set, |
| 2. Milinkevich KA, Yoo CL, Sparks TC, Lorsbach BA, Kurth MJ.. (2009) Synthesis and biological activity of 2-(4,5-dihydroisoxazol-5-yl)-1,3,4-oxadiazoles., 19 (19): [PMID:19700317] [10.1016/j.bmcl.2009.07.139] |
