5'-guanidinonaltrindole   Click here for help

GtoPdb Ligand ID: 1669

Abbreviated name: GNTI
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 5
Rotatable bonds 3
Topological polar surface area 133.12
Molecular weight 471.23
XLogP 1.34
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES NC(=Nc1ccc2c(c1)c1CC3(O)C4Cc5c6C3(C(c1[nH]2)Oc6c(O)cc5)CCN4CC1CC1)N
Isomeric SMILES NC(=Nc1ccc2c(c1)c1C[C@@]3(O)[C@H]4Cc5c6[C@]3([C@H](c1[nH]2)Oc6c(O)cc5)CCN4CC1CC1)N
InChI InChI=1S/C27H29N5O3/c28-25(29)30-15-4-5-18-16(10-15)17-11-27(34)20-9-14-3-6-19(33)23-21(14)26(27,24(35-23)22(17)31-18)7-8-32(20)12-13-1-2-13/h3-6,10,13,20,24,31,33-34H,1-2,7-9,11-12H2,(H4,28,29,30)/t20-,24+,26+,27-/m1/s1
InChI Key VLNHDKDBGWXJEE-GYHUNEDQSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.0^{1,13}.0^{2,21}.0^{4,12}.0^{5,10}.0^{19,25}]pentacosa-4(12),5,7,9,15(25),16,18-heptaen-7-yl]guanidine
Database Links Click here for help
CAS Registry No. 219655-56-8 (source: Scifinder)
ChEMBL Ligand CHEMBL485832
GtoPdb PubChem SID 135650307
PubChem CID 9826034
Search Google for chemical match using the InChIKey VLNHDKDBGWXJEE-GYHUNEDQSA-N
Search Google for chemicals with the same backbone VLNHDKDBGWXJEE
Search UniChem for chemical match using the InChIKey VLNHDKDBGWXJEE-GYHUNEDQSA-N
Search UniChem for chemicals with the same backbone VLNHDKDBGWXJEE
Wikipedia 5'-Guanidinonaltrindole