Molecule

(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylammonio)propanoate

AlkaPlorer ID: AK319178

Synonym: None

IUPAC Name: (2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate

SMILES: C[N+](C)(C)[C@@H](CC1=CN=C(S)N1)C(=O)[O-]

InChI: InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1

InChIKey: SSISHJJTAXXQAX-ZETCQYMHSA-N

PubChem CID: 5351619

CAS: 497-30-3

LOTUS: LTS0190369

NPASS: NPC58613

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Glycosmis craibii	Glycosmis	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Coprinus comatus	Coprinus	Agaricaceae	Agaricales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Pinus pinaster	Pinus	Pinaceae	Pinales	Pinopsida	Streptophyta	Viridiplantae	Eukaryota
Eremophila latrobei	Eremophila	Scrophulariaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Claviceps purpurea	Claviceps	Clavicipitaceae	Hypocreales	Sordariomycetes	Ascomycota	Fungi	Eukaryota
Yucca baccata	Yucca	Asparagaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Rhodiola rosea	Rhodiola	Crassulaceae	Saxifragales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Baccharoides adoensis	Baccharoides	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Erythrina suberosa	Erythrina	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ganoderma sinense	Ganoderma	Polyporaceae	Polyporales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Ganoderma lucidum	Ganoderma	Polyporaceae	Polyporales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Coltricia cinnamomea	Coltricia	Hymenochaetaceae	Hymenochaetales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota
Mycobacterium tuberculosis	Mycobacterium	Mycobacteriaceae	Mycobacteriales	Actinomycetes	Actinomycetota	None	Bacteria
Pleurotus ostreatus	Pleurotus	Pleurotaceae	Agaricales	Agaricomycetes	Basidiomycota	Fungi	Eukaryota

Molecule Weight: 229.305

TPSA？: 68.81

MolLogP？: -0.9344

Number of H-Donors: 2

Number of H-Acceptors: 4

RingCount: 1

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Histone deacetylase 6	Inhibition	-114.95	%	10.6019/CHEMBL4808148
Homo sapiens	Histone deacetylase 6	Inhibition	0.31	%	10.6019/CHEMBL4808148
Homo sapiens	Solute carrier family 22 member 4	EC50	40000.0	nM	10.5281/zenodo.7360363

AKRT ID	Reaction	Reaction Link ID
AKRT009602	CCC[C@H]1CN[C@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](Sc3nc(C[C@@H](C(=O)O)[N+](C)(C)C)c[nH]3)[C@H](O)[C@@H](O)[C@H]2O)C1>>C[N+](C)(C)[C@@H](Cc1c[nH]c(S)n1)C(=O)O	RXN-21213
AKRT012855	C[C@@H](O)[C@@H](N)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O.C[N+](C)(C)[C@@H](Cc1c[nH]c(S)n1)C(=O)O>>C[C@@H](O)[C@@H](N)[C@H]1O[C@H](Sc2nc(C[C@@H](C(=O)O)[N+](C)(C)C)c[nH]2)[C@H](O)[C@@H](O)[C@H]1O	RXN-21211
AKRT014422	C[N+](C)(C)[C@@H](Cc1c[nH]c(S(=O)C[C@H](N)C(=O)O)n1)C(=O)O>>C[N+](C)(C)[C@@H](Cc1c[nH]c(S)n1)C(=O)O	R11023
AKRT014424	C[N+](C)(C)[C@@H](Cc1c[nH]c(S)n1)C(=O)O>>CN(C)C	R04877
AKRT014425	C[N+](C)(C)[C@@H](Cc1c[nH]c(S)n1)C(=O)O>>C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)O	RXN-15804
AKRT014426	C[N+](C)(C)[C@@H](Cc1c[nH]c(S)n1)C(=O)O>>O=C(O)/C=C/c1c[nH]c(=S)[nH]1	R04877
AKRT014427	C[N+](C)(C)[C@@H](Cc1c[nH]c(SO)n1)C(=O)O>>C[N+](C)(C)[C@@H](Cc1c[nH]c(S)n1)C(=O)O	RXN-18089
AKRT014431	C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C(=O)O>>C[N+](C)(C)[C@@H](Cc1c[nH]c(S)n1)C(=O)O	MNXR134485