Standard InChI: InChI=1S/C15H12N2O3/c18-14(15(19)17-8-10-4-3-7-20-10)12-9-16-13-6-2-1-5-11(12)13/h1-7,9,16H,8H2,(H,17,19)
Standard InChI Key: DSSKGUYPWYVNBN-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
GABA-A receptor; anion channel 910 Activities
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Leishmania donovani 89745 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 268.27
Molecular Weight (Monoisotopic): 268.0848
AlogP: 2.26
#Rotatable Bonds: 4
Polar Surface Area: 75.10
Molecular Species: NEUTRAL
HBA: 3
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.55
CX Basic pKa:
CX LogP: 1.79
CX LogD: 1.79
Aromatic Rings: 3
Heavy Atoms: 20
QED Weighted: 0.56
Np Likeness Score: -1.09
References
1.Primofiore G, Da Settimo F, Marini AM, Taliani S, La Motta C, Simorini F, Novellino E, Greco G, Cosimelli B, Ehlardo M, Sala A, Besnard F, Montali M, Martini C.. (2006) Refinement of the benzodiazepine receptor site topology by structure-activity relationships of new N-(heteroarylmethyl)indol-3-ylglyoxylamides., 49 (8):[PMID:16610792][10.1021/jm0511841]
2.Gupta L, Talwar A, Nishi, Palne S, Gupta S, Chauhan PM.. (2007) Synthesis of marine alkaloid: 8,9-dihydrocoscinamide B and its analogues as Novel class of antileishmanial agents., 17 (14):[PMID:17548194][10.1016/j.bmcl.2007.04.035]
3.Thompson MJ, Borsenberger V, Louth JC, Judd KE, Chen B.. (2009) Design, synthesis, and structure-activity relationship of indole-3-glyoxylamide libraries possessing highly potent activity in a cell line model of prion disease., 52 (23):[PMID:19842664][10.1021/jm900920x]
