Standard InChI: InChI=1S/C9H5N3OS/c10-5-7(12-13)9-11-6-3-1-2-4-8(6)14-9/h1-4,13H/b12-7+
Standard InChI Key: USOUGMJKPPEOEY-KPKJPENVSA-N
Associated Targets(Human)
Ataxin-2 54410 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Mycobacterium tuberculosis 203094 Activities
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CHO 4503 Activities
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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
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Properties
Molecular Weight: 203.23
Molecular Weight (Monoisotopic): 203.0153
AlogP: 2.00
#Rotatable Bonds: 1
Polar Surface Area: 69.27
Molecular Species: ACID
HBA: 5
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 4
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.37
CX Basic pKa:
CX LogP: 2.24
CX LogD: -0.12
Aromatic Rings: 2
Heavy Atoms: 14
QED Weighted: 0.44
Np Likeness Score: -1.80
References
1.PubChem BioAssay data set,
2.van der Westhuyzen R, Mabhula A, Njaria PM, Müller R, Ngumbu Muhunga D, Taylor D, Lawrence N, Njoroge M, Brunschwig C, Moosa A, Singh V, Rao SPS, Manjunatha UH, Smith PW, Warner DF, Street LJ, Chibale K.. (2021) Benzoheterocyclic Oxime Carbamates Active against Mycobacterium tuberculosis: Synthesis, Structure-Activity Relationship, Metabolism, and Biology Triaging., 64 (13.0):[PMID:34138573][10.1021/acs.jmedchem.1c00707]
