NPASS Natural Product

Natural Product: NPC25465

Natural Product ID:	NPC25465
Common Name:	Methyl 3-(1H-Imidazol-5-Yl)Propanoate
IUPAC Name:	methyl 3-(1H-imidazol-5-yl)propanoate
Synonyms:
Molecular Formula:	C7H10N2O2
Standard InCHIKey:	YFEPBWKUBQUBKL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C7H10N2O2/c1-11-7(10)3-2-6-4-8-5-9-6/h4-5H,2-3H2,1H3,(H,8,9)
Canonical SMILES:	COC(=O)CCc1cnc[nH]1
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
NPO9032	Geotrichum candidum	Species	Dipodascaceae	Eukaryota				PMID[20488699]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	5200	nM	Open TG-GATES in vivo data: Biochemistry

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 NPC25465 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	159
0.1-0.2	21598
0.2-0.3	5612
0.3-0.4	2179
0.4-0.5	1119
0.5-0.6	187
0.6-0.7	13
0.7-0.8	8
0.8-0.85	6
0.85-0.9	5
0.9-0.95	2
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9512	High Similarity	NPC235501
0.9141	High Similarity	NPC18223
0.9141	High Similarity	NPC237812
0.8931	High Similarity	NPC185903
0.8931	High Similarity	NPC286696
0.8806	High Similarity	NPC174020
0.8692	High Similarity	NPC126634
0.8603	High Similarity	NPC327477
0.8433	Intermediate Similarity	NPC210947
0.8346	Intermediate Similarity	NPC470140
0.8295	Intermediate Similarity	NPC180462
0.8281	Intermediate Similarity	NPC15566
0.8162	Intermediate Similarity	NPC470139
0.8045	Intermediate Similarity	NPC470138
0.7755	Intermediate Similarity	NPC60537
0.7642	Intermediate Similarity	NPC155498
0.7623	Intermediate Similarity	NPC111132
0.75	Intermediate Similarity	NPC327613
0.7333	Intermediate Similarity	NPC9639
0.7254	Intermediate Similarity	NPC470141
0.7177	Intermediate Similarity	NPC187191
0.7177	Intermediate Similarity	NPC326248
0.695	Remote Similarity	NPC243319
0.6861	Remote Similarity	NPC470142
0.6763	Remote Similarity	NPC313504
0.6589	Remote Similarity	NPC273327
0.6562	Remote Similarity	NPC124276
0.6384	Remote Similarity	NPC201900
0.6289	Remote Similarity	NPC282531
0.6229	Remote Similarity	NPC477118
0.6218	Remote Similarity	NPC197068
0.6193	Remote Similarity	NPC477120
0.6163	Remote Similarity	NPC477119
0.6026	Remote Similarity	NPC8590
0.6	Remote Similarity	NPC313547
0.5986	Remote Similarity	NPC68938
0.5952	Remote Similarity	NPC472790
0.595	Remote Similarity	NPC237936
0.5933	Remote Similarity	NPC246193
0.5924	Remote Similarity	NPC315642
0.5924	Remote Similarity	NPC74306
0.5882	Remote Similarity	NPC476099
0.5875	Remote Similarity	NPC42483
0.5851	Remote Similarity	NPC54537
0.5838	Remote Similarity	NPC238945
0.5825	Remote Similarity	NPC477417
0.5825	Remote Similarity	NPC477419
0.5821	Remote Similarity	NPC293163
0.5793	Remote Similarity	NPC252603
0.5793	Remote Similarity	NPC473646
0.5764	Remote Similarity	NPC278549
0.5748	Remote Similarity	NPC190949
0.5735	Remote Similarity	NPC323244
0.5734	Remote Similarity	NPC148385
0.5704	Remote Similarity	NPC41958
0.5693	Remote Similarity	NPC59314
0.5685	Remote Similarity	NPC282247
0.5682	Remote Similarity	NPC51000
0.5677	Remote Similarity	NPC262926
0.567	Remote Similarity	NPC476525
0.5641	Remote Similarity	NPC320818
0.5641	Remote Similarity	NPC61198
0.5629	Remote Similarity	NPC144223
0.5625	Remote Similarity	NPC63433
0.5625	Remote Similarity	NPC328924

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC25465 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	103
0.1-0.2	1580
0.2-0.3	3451
0.3-0.4	2360
0.4-0.5	1293
0.5-0.6	324
0.6-0.7	22
0.7-0.8	21
0.8-0.85	2
0.85-0.9	3
0.9-0.95	2
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9141	High Similarity	NPD9133	Approved
0.9141	High Similarity	NPD9628	Approved
0.8797	High Similarity	NPD9183	Clinical (unspecified phase)
0.8667	High Similarity	NPD9627	Approved
0.8519	High Similarity	NPD1451	Approved
0.8438	Intermediate Similarity	NPD300	Approved
0.837	Intermediate Similarity	NPD875	Clinical (unspecified phase)
0.7891	Intermediate Similarity	NPD3697	Discontinued
0.7801	Intermediate Similarity	NPD568	Approved
0.7801	Intermediate Similarity	NPD567	Approved
0.7801	Intermediate Similarity	NPD566	Approved
0.777	Intermediate Similarity	NPD2604	Approved
0.7755	Intermediate Similarity	NPD2180	Approved
0.7687	Intermediate Similarity	NPD1731	Clinical (unspecified phase)
0.7656	Intermediate Similarity	NPD9132	Discontinued
0.7623	Intermediate Similarity	NPD8862	Approved
0.7623	Intermediate Similarity	NPD8859	Approved
0.7623	Intermediate Similarity	NPD8861	Approved
0.7566	Intermediate Similarity	NPD3130	Discontinued
0.7552	Intermediate Similarity	NPD5342	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD1389	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD1388	Phase 1
0.7333	Intermediate Similarity	NPD1390	Phase 1
0.731	Intermediate Similarity	NPD3706	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD3108	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD3105	Discontinued
0.7115	Intermediate Similarity	NPD5768	Phase 2
0.7	Intermediate Similarity	NPD1807	Clinical (unspecified phase)
0.695	Remote Similarity	NPD9081	Clinical (unspecified phase)
0.6828	Remote Similarity	NPD576	Discontinued
0.6364	Remote Similarity	NPD7465	Suspended
0.6266	Remote Similarity	NPD3708	Phase 2
0.6214	Remote Similarity	NPD1368	Approved
0.6213	Remote Similarity	NPD3347	Clinical (unspecified phase)
0.6209	Remote Similarity	NPD1249	Clinical (unspecified phase)
0.619	Remote Similarity	NPD8261	Discontinued
0.6162	Remote Similarity	NPD3497	Clinical (unspecified phase)
0.6149	Remote Similarity	NPD1027	Approved
0.6149	Remote Similarity	NPD1030	Approved
0.6149	Remote Similarity	NPD1029	Clinical (unspecified phase)
0.6133	Remote Similarity	NPD8641	Approved
0.6078	Remote Similarity	NPD1808	Phase 1
0.6074	Remote Similarity	NPD1303	Phase 1
0.6045	Remote Similarity	NPD340	Approved
0.6045	Remote Similarity	NPD341	Approved
0.6026	Remote Similarity	NPD209	Clinical (unspecified phase)
0.6014	Remote Similarity	NPD8955	Approved
0.6014	Remote Similarity	NPD8954	Approved
0.6	Remote Similarity	NPD1290	Phase 2
0.6	Remote Similarity	NPD8271	Discontinued
0.5988	Remote Similarity	NPD1037	Clinical (unspecified phase)
0.5976	Remote Similarity	NPD695	Discontinued
0.595	Remote Similarity	NPD8185	Discontinued
0.595	Remote Similarity	NPD8186	Phase 1
0.5948	Remote Similarity	NPD1121	Approved
0.5948	Remote Similarity	NPD1120	Approved
0.5926	Remote Similarity	NPD7842	Phase 2
0.5924	Remote Similarity	NPD1117	Clinical (unspecified phase)
0.5924	Remote Similarity	NPD582	Approved
0.5894	Remote Similarity	NPD9650	Phase 3
0.589	Remote Similarity	NPD536	Clinical (unspecified phase)
0.5879	Remote Similarity	NPD459	Clinical (unspecified phase)
0.5875	Remote Similarity	NPD9724	Phase 1
0.587	Remote Similarity	NPD978	Clinical (unspecified phase)
0.587	Remote Similarity	NPD8113	Phase 2
0.5868	Remote Similarity	NPD1335	Approved
0.5846	Remote Similarity	NPD9210	Phase 2
0.5843	Remote Similarity	NPD3586	Phase 2
0.5833	Remote Similarity	NPD1042	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD9360	Approved
0.5815	Remote Similarity	NPD460	Discontinued
0.5811	Remote Similarity	NPD579	Clinical (unspecified phase)
0.5808	Remote Similarity	NPD276	Clinical (unspecified phase)
0.5801	Remote Similarity	NPD2009	Clinical (unspecified phase)
0.5796	Remote Similarity	NPD1118	Discontinued
0.5793	Remote Similarity	NPD76	Approved
0.5793	Remote Similarity	NPD9288	Approved
0.5793	Remote Similarity	NPD9292	Approved
0.5793	Remote Similarity	NPD9289	Approved
0.5767	Remote Similarity	NPD8629	Discontinued
0.5759	Remote Similarity	NPD1430	Approved
0.5759	Remote Similarity	NPD1431	Approved
0.5749	Remote Similarity	NPD3405	Phase 3
0.5735	Remote Similarity	NPD8292	Phase 2
0.5734	Remote Similarity	NPD757	Phase 3
0.5733	Remote Similarity	NPD515	Phase 1
0.5723	Remote Similarity	NPD2618	Phase 1
0.57	Remote Similarity	NPD8119	Discontinued
0.5695	Remote Similarity	NPD870	Clinical (unspecified phase)
0.5693	Remote Similarity	NPD8837	Clinical (unspecified phase)
0.5682	Remote Similarity	NPD8838	Approved
0.5677	Remote Similarity	NPD194	Clinical (unspecified phase)
0.5674	Remote Similarity	NPD1327	Discontinued
0.5649	Remote Similarity	NPD545	Clinical (unspecified phase)
0.5649	Remote Similarity	NPD547	Clinical (unspecified phase)
0.5648	Remote Similarity	NPD2008	Discontinued
0.5644	Remote Similarity	NPD775	Approved
0.5641	Remote Similarity	NPD252	Clinical (unspecified phase)
0.5625	Remote Similarity	NPD2179	Discontinued
0.5621	Remote Similarity	NPD9632	Phase 3
0.5619	Remote Similarity	NPD7834	Approved
0.5619	Remote Similarity	NPD8410	Clinical (unspecified phase)
0.5616	Remote Similarity	NPD237	Clinical (unspecified phase)
0.5612	Remote Similarity	NPD5072	Discontinued
0.5606	Remote Similarity	NPD4341	Clinical (unspecified phase)
0.5604	Remote Similarity	NPD7246	Clinical (unspecified phase)
0.5604	Remote Similarity	NPD7245	Approved

Structure

External Identifiers

PubChem CID	565491
ChEMBL	CHEMBL1780252
ZINC

Physicochemical Properties

Molecular Weight:	154.07
ALogP:	-0.1188
MLogP:	1.79
XLogP:	0.184
# Rotatable Bonds:	5
Polar Surface Area:	54.98
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	11

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