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3-cyano-4-(3-hydroxyphenyl)-1,2,5-oxadiazole 2-oxide ID: ALA571936
PubChem CID: 25269739
Max Phase: Preclinical
Molecular Formula: C9H5N3O3
Molecular Weight: 203.16
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: N#Cc1c(-c2cccc(O)c2)no[n+]1[O-]
Standard InChI: InChI=1S/C9H5N3O3/c10-5-8-9(11-15-12(8)14)6-2-1-3-7(13)4-6/h1-4,13H
Standard InChI Key: HXBPIIAYBMAULA-UHFFFAOYSA-N
Molfile:
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
3.2084 -13.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0260 -13.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2805 -14.6718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6172 -15.1543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9581 -14.6718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9840 -15.0799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4266 -13.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8312 -12.4702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7914 -13.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2044 -12.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7881 -11.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9601 -11.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5501 -12.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9688 -13.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1938 -11.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 2 0
7 8 3 0
3 4 1 0
1 9 1 0
4 5 1 0
9 10 2 0
5 1 2 0
10 11 1 0
1 2 1 0
11 12 2 0
3 6 1 0
12 13 1 0
13 14 2 0
14 9 1 0
2 7 1 0
11 15 1 0
M CHG 2 3 1 6 -1
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 203.16Molecular Weight (Monoisotopic): 203.0331AlogP: 0.55#Rotatable Bonds: 1Polar Surface Area: 96.99Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.94CX Basic pKa: ┄CX LogP: 0.13CX LogD: 0.12Aromatic Rings: 2Heavy Atoms: 15QED Weighted: 0.68Np Likeness Score: -0.59
References 1. Rai G, Sayed AA, Lea WA, Luecke HF, Chakrapani H, Prast-Nielsen S, Jadhav A, Leister W, Shen M, Inglese J, Austin CP, Keefer L, Arnér ES, Simeonov A, Maloney DJ, Williams DL, Thomas CJ.. (2009) Structure mechanism insights and the role of nitric oxide donation guide the development of oxadiazole-2-oxides as therapeutic agents against schistosomiasis., 52 (20): [PMID:19761212 ] [10.1021/jm901021k ]