Standard InChI: InChI=1S/C25H21N3O2S/c1-28(23-15-14-22-24-20(23)8-5-9-21(24)25(26)27-22)16-17-10-12-19(13-11-17)31(29,30)18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H2,26,27)
Standard InChI Key: WZXJTHFFHJIZNA-UHFFFAOYSA-N
Associated Targets(Human)
Thymidylate synthase 1651 Activities
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CCRF-CEM 65223 Activities
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GC3/MTK- 148 Activities
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Associated Targets(non-human)
Thymidylate synthase 595 Activities
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L1210 27553 Activities
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Human immunodeficiency virus type 1 protease 9113 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: 427.53
Molecular Weight (Monoisotopic): 427.1354
AlogP: 4.66
#Rotatable Bonds: 5
Polar Surface Area: 75.76
Molecular Species: NEUTRAL
HBA: 5
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 7.98
CX LogP: 4.75
CX LogD: 4.09
Aromatic Rings: 4
Heavy Atoms: 31
QED Weighted: 0.50
Np Likeness Score: -1.04
References
1.Greer J, Erickson JW, Baldwin JJ, Varney MD.. (1994) Application of the three-dimensional structures of protein target molecules in structure-based drug design., 37 (8):[PMID:8164249][10.1021/jm00034a001]
2.Appelt K, Bacquet RJ, Bartlett CA, Booth CL, Freer ST, Fuhry MA, Gehring MR, Herrmann SM, Howland EF, Janson CA.. (1991) Design of enzyme inhibitors using iterative protein crystallographic analysis., 34 (7):[PMID:2066965][10.1021/jm00111a001]
3.Varney MD, Marzoni GP, Palmer CL, Deal JG, Webber S, Welsh KM, Bacquet RJ, Bartlett CA, Morse CA, Booth CL.. (1992) Crystal-structure-based design and synthesis of benz[cd]indole-containing inhibitors of thymidylate synthase., 35 (4):[PMID:1542093][10.1021/jm00082a006]
