ID: ALA1736638
Chembl Id: CHEMBL1736638
PubChem CID: 23640899
Max Phase: Preclinical
Molecular Formula: C16H12N4O2
Molecular Weight: 292.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(-c2nnc(C3CC(c4ccncc4)=NO3)o2)cc1
Standard InChI: InChI=1S/C16H12N4O2/c1-2-4-12(5-3-1)15-18-19-16(21-15)14-10-13(20-22-14)11-6-8-17-9-7-11/h1-9,14H,10H2
Standard InChI Key: QRBNIPXWAZBCKK-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 292.30 | Molecular Weight (Monoisotopic): 292.0960 | AlogP: 3.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.40 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.86 | CX LogP: 1.65 | CX LogD: 1.65 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -1.25 |
| 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] |
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