NPASS Natural Product

Natural Product: NPC319333

Natural Product ID:	NPC319333
Common Name:	2-(Carboxymethylsulfanyl)Acetic Acid
IUPAC Name:	2-(carboxymethylsulfanyl)acetic acid
Synonyms:
Molecular Formula:	C4H6O4S
Standard InCHIKey:	UVZICZIVKIMRNE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H6O4S/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
Canonical SMILES:	OC(=O)CSCC(=O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine			PMID[21389975]

Biological Activity

Activity Type	# Activity
GI50	53
Potency	3

Activity Type	# Activity
Cell Line	53
Individual Protein	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT211	Individual Protein	Hypoxia-inducible factor 1 alpha	Homo sapiens	Potency	=	31.6	nM	PubChem BioAssay data set
NPT110	Individual Protein	Cytochrome P450 2D6	Homo sapiens	Potency	=	3981.1	nM	PubChem BioAssay data set
NPT367	Cell Line	MDA-N	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT368	Cell Line	SN12C	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT372	Cell Line	HOP-92	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT90	Cell Line	DU-145	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT383	Cell Line	SNB-19	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT385	Cell Line	SR	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT457	Cell Line	BT-549	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT306	Cell Line	PC-3	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50		100000	nM	PubChem BioAssay data set

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC319333 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	8824
0.1-0.2	18927
0.2-0.3	2549
0.3-0.4	434
0.4-0.5	121
0.5-0.6	29
0.6-0.7	2
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.75	Intermediate Similarity	NPC14778
0.7419	Intermediate Similarity	NPC16947
0.7	Intermediate Similarity	NPC320704
0.6316	Remote Similarity	NPC329545
0.6061	Remote Similarity	NPC327718
0.5938	Remote Similarity	NPC327450
0.5926	Remote Similarity	NPC68873
0.5682	Remote Similarity	NPC477776

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC319333 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	4795
0.1-0.2	3444
0.2-0.3	619
0.3-0.4	216
0.4-0.5	71
0.5-0.6	13
0.6-0.7	3
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6571	Remote Similarity	NPD8596	Approved
0.6389	Remote Similarity	NPD8597	Approved
0.6176	Remote Similarity	NPD8595	Approved
0.5926	Remote Similarity	NPD7364	Approved
0.5909	Remote Similarity	NPD8873	Approved

Structure

External Identifiers

PubChem CID	31277
ChEMBL	CHEMBL1570500
ZINC

Physicochemical Properties

Molecular Weight:	150.00
ALogP:	-0.2926
MLogP:	1.35
XLogP:	-0.455
# Rotatable Bonds:	6
Polar Surface Area:	99.9
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	9

Download Data

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