Compound DHF

Identifiers

Canonical SMILES:

NC1=NC(=O)C2=C(NCC(=N2)CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N1

IUPAC name:

N-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid

InChi:

InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1

InChiKey:
```
OZRNSSUDZOLUSN-LBPRGKRZSA-N
```

SMARTS:

[#7]-[#6]1:[#7]:[#6](=[#8]):[#6]2:[#6](-[#7]-[#6]-[#6](=[#7]-2)-[#6]-[#7]-[#6]2:[#6]:[#6]:[#6](:[#6]:[#6]:2)-[#6](=[#8])-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#8])=[#8])-[#6](-[#8])=[#8]):[#7]:1

Chemistry rules

Lipinski's RO5	Veber	Pfizer's 3/75

External links

98792

CHEMBL46294 PDB Logo

DHF

DB02015

RNA-SM complexes

PDB code	Deposition date	Reference publication
8xzl	Jan. 21, 2024	Li Chunyan, Xu Xiaochen, Geng Zhi, Zheng Luqian, Song Qianqian, Shen Xin, Wu Jingjing, zhao Jin, Li Hongcheng, He Mengqi, Tai Xiaoqing, Zhang Long, Ma Jinbiao, Dong Yuhui, Ren Aiming. 2024. Structure-based characterization and compound identification of the wild-type THF class-II riboswitch Nucleic Acids Research

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	443.16 g/mol
HBA	9
HBD	7
HBA + HBD
AlogP	0.01
TPSA	211.89
RB	9

HARIBOSS

Compound DHF

Identifiers

Chemistry rules

External links

RNA-SM complexes

Physicochemical filters

Radar chart