Q8U

1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine

Created: 2022-10-17
Last modified:  2023-02-01

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count1
Bond Count78
Aromatic Bond Count23
2D diagram of Q8U
Toggle HydrogenToggle Labels

Chemical Component Summary

Name1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
SynonymsBemcentinib
Systematic Name (OpenEye OEToolkits)1-(3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaen-5-yl)-~{N}3-[(7~{S})-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
FormulaC30 H34 N8
Molecular Weight506.645
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Nc1nc(Nc2ccc3CC[CH](CCc3c2)N4CCCC4)nn1c5cc6CCCc7ccccc7c6nn5
SMILESOpenEye OEToolkits3.1.0.0c1ccc-2c(c1)CCCc3c2nnc(c3)n4c(nc(n4)Nc5ccc6c(c5)CCC(CC6)N7CCCC7)N
Canonical SMILESCACTVS3.385 Nc1nc(Nc2ccc3CC[C@@H](CCc3c2)N4CCCC4)nn1c5cc6CCCc7ccccc7c6nn5
Canonical SMILESOpenEye OEToolkits3.1.0.0 c1ccc-2c(c1)CCCc3c2nnc(c3)n4c(nc(n4)Nc5ccc6c(c5)CC[C@H](CC6)N7CCCC7)N
InChIInChI1.06 InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1
InChIKeyInChI1.06 KXMZDGSRSGHMMK-VWLOTQADSA-N

Drug Info: DrugBank

DrugBank IDDB12411 
NameBemcentinib
Groups investigational
DescriptionBemcentinib has been investigated for the treatment of Non-Small Cell Lung Cancer.
Synonyms
  • Bemcentinib
  • (S)-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-(7-(pyrrolidin-1-yl)- 6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1H-1,2,4-triazole-3,5-diamine
CAS number1037624-75-1

Drug Targets

NameTarget SequencePharmacological ActionActions
Spike glycoproteinMFVFLVLLPLVSSQCVNLTTRTQLPPAYTNSFTRGVYYPDKVFRSSVLHS...unknowninhibitor
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
Pharos CHEMBL3809489
PubChem 46215462
ChEMBL CHEMBL3809489