Q22

(4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol

Created: 2008-09-09
Last modified:  2013-06-06

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count1
Bond Count52
Aromatic Bond Count17
2D diagram of Q22
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Chemical Component Summary

Name(4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol
Systematic Name (OpenEye OEToolkits)(10aS)-11-[[2,4-bis(azanyl)pteridin-6-yl]methyl]-8,10a-dihydrobenzo[b][1]benzazepin-3-ol
FormulaC21 H19 N7 O
Molecular Weight385.422
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Oc1cc2c(cc1)N(C3C=CCC=C3C=C2)Cc4nc5c(nc4)nc(nc5N)N
SMILESCACTVS3.370Nc1nc(N)c2nc(CN3[CH]4C=CCC=C4C=Cc5cc(O)ccc35)cnc2n1
SMILESOpenEye OEToolkits1.7.6c1cc2c(cc1O)C=CC3=CCC=CC3N2Cc4cnc5c(n4)c(nc(n5)N)N
Canonical SMILESCACTVS3.370 Nc1nc(N)c2nc(CN3[C@H]4C=CCC=C4C=Cc5cc(O)ccc35)cnc2n1
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc2c(cc1O)C=CC3=CCC=C[C@@H]3N2Cc4cnc5c(n4)c(nc(n5)N)N
InChIInChI1.03 InChI=1S/C21H19N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h2-10,16,29H,1,11H2,(H4,22,23,24,26,27)/t16-/m0/s1
InChIKeyInChI1.03 PCBWLKUEKANDCL-INIZCTEOSA-N

Drug Info: DrugBank

DrugBank IDDB08448 
Name(4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol
Groups experimental
Synonyms(4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol

Drug Targets

NameTarget SequencePharmacological ActionActions
Dihydrofolate reductaseMVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNL...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 46937152