Standard InChI: InChI=1S/C21H15NO2/c23-20-17-8-4-5-9-19(17)24-21(16-6-2-1-3-7-16)18(20)14-15-10-12-22-13-11-15/h1-14,21H/b18-14+
Standard InChI Key: YQBABXZFWNTIHJ-NBVRZTHBSA-N
Associated Targets(Human)
Cytochrome P450 19A1 6099 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
HUVEC 11049 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
WM-115 141 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
HL-60 67320 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
NALM-6 592 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
HepG2-CD81 19978 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Associated Targets(non-human)
Plasmodium berghei 192651 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
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
Properties
Molecular Weight: 313.36
Molecular Weight (Monoisotopic): 313.1103
AlogP: 4.48
#Rotatable Bonds: 2
Polar Surface Area: 39.19
Molecular Species: NEUTRAL
HBA: 3
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 3
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 5.00
CX LogP: 3.93
CX LogD: 3.93
Aromatic Rings: 3
Heavy Atoms: 24
QED Weighted: 0.65
Np Likeness Score: -0.02
References
1.Pouget C, Fagnere C, Basly JP, Habrioux G, Chulia AJ.. (2002) New aromatase inhibitors. Synthesis and inhibitory activity of pyridinyl-substituted flavanone derivatives., 12 (7):[PMID:11909717][10.1016/s0960-894x(02)00072-0]
2.Kupcewicz B, Balcerowska-Czerniak G, Małecka M, Paneth P, Krajewska U, Rozalski M.. (2013) Structure-cytotoxic activity relationship of 3-arylideneflavanone and chromanone (E,Z isomers) and 3-arylflavones., 23 (14):[PMID:23756061][10.1016/j.bmcl.2013.05.044]
3.Antonova-Koch Y, Meister S, Abraham M, Luth MR, Ottilie S, Lukens AK, Sakata-Kato T, Vanaerschot M, Owen E, Jado JC, Maher SP, Calla J, Plouffe D, Zhong Y, Chen K, Chaumeau V, Conway AJ, McNamara CW, Ibanez M, Gagaring K, Serrano FN, Eribez K, Taggard CM, Cheung AL, Lincoln C, Ambachew B, Rouillier M, Siegel D, Nosten F, Kyle DE, Gamo FJ, Zhou Y, Llinás M, Fidock DA, Wirth DF, Burrows J, Campo B, Winzeler EA.. (2018) Open-source discovery of chemical leads for next-generation chemoprotective antimalarials., 362 (6419):[PMID:30523084][10.1126/science.aat9446]
