Standard InChI: InChI=1S/C16H10F4N2O/c17-12-5-4-10(13(8-12)16(18,19)20)7-11-9-22-6-2-1-3-14(22)21-15(11)23/h1-6,8-9H,7H2
Standard InChI Key: HHFQAEIYIRDMAU-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: 322.26
Molecular Weight (Monoisotopic): 322.0729
AlogP: 3.44
#Rotatable Bonds: 2
Polar Surface Area: 34.37
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:
CX LogP: 3.23
CX LogD: 3.23
Aromatic Rings: 3
Heavy Atoms: 23
QED Weighted: 0.68
Np Likeness Score: -1.76
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]
