Standard InChI: InChI=1S/C20H11BrCl3N3O2/c21-13-4-5-17-25-19(28)12(9-27(17)10-13)6-11-2-1-3-14(7-11)29-20-16(23)8-15(22)18(24)26-20/h1-5,7-10H,6H2
Standard InChI Key: KGEQRAWIRMPHOH-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
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A549 127892 Activities
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SK-N-SH 1499 Activities
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MCF7 126967 Activities
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HepG2 196354 Activities
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HeLa 62764 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: 511.59
Molecular Weight (Monoisotopic): 508.9100
AlogP: 6.20
#Rotatable Bonds: 4
Polar Surface Area: 56.49
Molecular Species: NEUTRAL
HBA: 5
HBD: 0
#RO5 Violations: 2
HBA (Lipinski): 5
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 2
CX Acidic pKa:
CX Basic pKa:
CX LogP: 5.79
CX LogD: 5.79
Aromatic Rings: 4
Heavy Atoms: 29
QED Weighted: 0.31
Np Likeness Score: -1.23
References
1.Rapolu S, Alla M, Ganji RJ, Saddanapu V, Kishor C, Bommena VR, Addlagatta A. (2013) Synthesis, cytotoxicity and hDHFR inhibition studies of 2H-pyrido[1,2-a]pyrimidin-2-ones, 4 (5):[10.1039/C3MD00013C]
