Standard InChI: InChI=1S/C19H19N5S/c1-10(2)14-15-16(20)22-19(21)24-17(15)23-18(14)25-13-9-5-7-11-6-3-4-8-12(11)13/h3-10H,1-2H3,(H5,20,21,22,23,24)
Standard InChI Key: MKRNFARKVGJOOC-UHFFFAOYSA-N
Associated Targets(Human)
Thymidylate synthase 1651 Activities
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Dihydrofolate reductase 3072 Activities
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Associated Targets(non-human)
Thymidylate synthase 595 Activities
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Dihydrofolate reductase 1637 Activities
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Dihydrofolate reductase 1415 Activities
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Dihydrofolate reductase 1239 Activities
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Dihydrofolate reductase 2343 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: 349.46
Molecular Weight (Monoisotopic): 349.1361
AlogP: 4.55
#Rotatable Bonds: 3
Polar Surface Area: 93.61
Molecular Species: NEUTRAL
HBA: 5
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 5
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.11
CX Basic pKa: 8.32
CX LogP: 4.64
CX LogD: 3.69
Aromatic Rings: 4
Heavy Atoms: 25
QED Weighted: 0.50
Np Likeness Score: -0.48
References
1.Gangjee A, Jain HD, Queener SF, Kisliuk RL.. (2008) The effect of 5-alkyl modification on the biological activity of pyrrolo[2,3-d]pyrimidine containing classical and nonclassical antifolates as inhibitors of dihydrofolate reductase and as antitumor and/or antiopportunistic infection agents., 51 (15):[PMID:18605720][10.1021/jm800244v]
