General Information of the Compound
| Compound ID |
CP0054764
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| Compound Name |
2-[(1S,2S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
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| Synonyms |
5'-Guanidinonaltrindole di(trifluoroacetate) salt hydrate
5'-Guanidinylnaltrindole dihydrochloride
G 3416
GNTI
GNTI di-trifluoroacetate
Guanidinyl-naltrindole di-trifluoroacetate
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| Structure |
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| Formula |
C27H29N5O3
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| Molecular Weight |
471.561
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| Canonical SMILES |
NC(N)=Nc1ccc2[nH]c3[C@@H]4Oc5c6c(C[C@H]7N(CC8CC8)CC[C@@]46[C@@]7(O)Cc3c2c1)ccc5O
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| 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
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| InChIKey |
VLNHDKDBGWXJEE-GYHUNEDQSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01791, Delta-type opioid receptor
Protein ID: PT01526, Delta-type opioid receptor
Protein ID: PT01460, Kappa-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor
Clinical Information about the Compound