Standard InChI: InChI=1S/C22H19FN2O5/c1-3-22(28)8-19(26)30-10-13-14(22)6-17-20-12(9-25(17)21(13)27)4-11-5-18(29-2)15(23)7-16(11)24-20/h4-7,28H,3,8-10H2,1-2H3
Standard InChI Key: QKEGMFKKVJSQTO-UHFFFAOYSA-N
Associated Targets(Human)
DNA topoisomerase I 7553 Activities
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A-427 643 Activities
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PC-3 62116 Activities
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K562 73714 Activities
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MCF7 126967 Activities
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HT-29 80576 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: 410.40
Molecular Weight (Monoisotopic): 410.1278
AlogP: 2.62
#Rotatable Bonds: 2
Polar Surface Area: 90.65
Molecular Species: NEUTRAL
HBA: 7
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.81
CX Basic pKa: 2.74
CX LogP: 1.14
CX LogD: 1.14
Aromatic Rings: 3
Heavy Atoms: 30
QED Weighted: 0.51
Np Likeness Score: 0.56
References
1.Lavergne O, Lesueur-Ginot L, Pla Rodas F, Kasprzyk PG, Pommier J, Demarquay D, Prévost G, Ulibarri G, Rolland A, Schiano-Liberatore AM, Harnett J, Pons D, Camara J, Bigg DC.. (1998) Homocamptothecins: synthesis and antitumor activity of novel E-ring-modified camptothecin analogues., 41 (27):[PMID:9876111][10.1021/jm980400l]
2.Huang Q, Wang L, Lu W.. (2013) Evolution in medicinal chemistry of E-ring-modified Camptothecin analogs as anticancer agents., 63 [PMID:23578545][10.1016/j.ejmech.2013.01.058]
