Standard InChI: InChI=1S/C25H18FNO5/c26-19-6-4-17(5-7-19)23(28)12-3-16-1-9-21(10-2-16)31-15-24(29)27-20-8-11-22-18(13-20)14-32-25(22)30/h1-13H,14-15H2,(H,27,29)/b12-3+
ATP-binding cassette sub-family G member 2 4927 Activities
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NIH3T3 5395 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
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Properties
Molecular Weight: 431.42
Molecular Weight (Monoisotopic): 431.1169
AlogP: 4.41
#Rotatable Bonds: 7
Polar Surface Area: 81.70
Molecular Species: NEUTRAL
HBA: 5
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.17
CX Basic pKa:
CX LogP: 4.34
CX LogD: 4.34
Aromatic Rings: 3
Heavy Atoms: 32
QED Weighted: 0.34
Np Likeness Score: -0.88
References
1.Shah CP, Kharkar PS.. (2018) Discovery of novel human inosine 5'-monophosphate dehydrogenase 2 (hIMPDH2) inhibitors as potential anticancer agents., 158 [PMID:30223117][10.1016/j.ejmech.2018.09.016]
2.Silbermann K, Shah CP, Sahu NU, Juvale K, Stefan SM, Kharkar PS, Wiese M.. (2019) Novel chalcone and flavone derivatives as selective and dual inhibitors of the transport proteins ABCB1 and ABCG2., 164 [PMID:30594677][10.1016/j.ejmech.2018.12.019]
