Compound GZ7

Identifiers

Canonical SMILES:

Cc1cc2nc3c(O)nc(O)nc3[n+](CCCCCCC(O)=O)c2cc1NC4CCCC4

IUPAC name:

10-(6-carboxyhexyl)-8-(cyclopentylamino)-2,4-dihydroxy-7-methylbenzo[g]pteridin-10-ium

InChi:

InChI=1S/C23H29N5O4/c1-14-12-17-18(13-16(14)24-15-8-5-6-9-15)28(11-7-3-2-4-10-19(29)30)21-20(25-17)22(31)27-23(32)26-21/h12-13,15H,2-11H2,1H3,(H3,24,26,27,29,30,31,32)/p+1

InChiKey:
```
AJTKEKBUVMMJJR-UHFFFAOYSA-O
```

SMARTS:

[#6]-[#6]1:[#6]:[#6]2:[#7]:[#6]3:[#6](-[#8]):[#7]:[#6](-[#8]):[#7]:[#6]:3:[#7+](-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#8])=[#8]):[#6]:2:[#6]:[#6]:1-[#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-1

Chemistry rules

Lipinski's RO5	Veber	Pfizer's 3/75

External links

134812684

GZ7

RNA-SM complexes

PDB code	Deposition date	Reference publication
6dn1	June 5, 2018	Vicens Quentin, Mondragón Estefanía, Reyes Francis E., Coish Philip, Aristoff Paul, Berman Judd, Kaur Harpreet, Kells Kevin W., Wickens Phil, Wilson Jeffery, Gadwood Robert C., Schostarez Heinrich J., Suto Robert K., Blount Kenneth F., Batey Robert T.. 2018. Structure–Activity Relationship of Flavin Analogues That Target the Flavin Mononucleotide Riboswitch ACS Chemical Biology

Physicochemical filters

Descriptor	Lipinski's RO5	Veber	Pfizer's 3/75
MW	≤ 500 g/mol	-	-
AlogP	≤ 5	-	≤ 3
HBA	≤ 10	-	-
HBD	≤ 5	-	-
(HBA + HBD)	-	≤ 12	-
TPSA	-	≤ 140 Å²	≥ 75 Å²
RB	-	≤ 10	-

	Descriptor	Lipinski's RO5	Veber	Pfizer's 3/75
Compliance
MW	440.23 g/mol
HBA	7
HBD	4
HBA + HBD
AlogP	3.58
TPSA	132.34
RB	9

HARIBOSS

Compound GZ7

Identifiers

Chemistry rules

External links

RNA-SM complexes

Physicochemical filters

Radar chart