NPASS Natural Product

Natural Product: NPC470140

Natural Product ID:	NPC470140
Common Name:	Methyl 2-(Methoxycarbonylamino)-3-(3-Methylimidazol-4-Yl)Propanoate
IUPAC Name:	methyl 2-(methoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoate
Synonyms:
Molecular Formula:	C10H15N3O4
Standard InCHIKey:	JPHHKAWWKOJODV-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H15N3O4/c1-13-6-11-5-7(13)4-8(9(14)16-2)12-10(15)17-3/h5-6,8H,4H2,1-3H3,(H,12,15)
Canonical SMILES:	COC(=O)C(Cc1cncn1C)N=C(OC)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
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	=	10600	nM	16989518

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 NPC470140 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	130
0.1-0.2	16704
0.2-0.3	9829
0.3-0.4	2784
0.4-0.5	1214
0.5-0.6	196
0.6-0.7	14
0.7-0.8	6
0.8-0.85	4
0.85-0.9	4
0.9-0.95	3
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9764	High Similarity	NPC470139
0.9147	High Similarity	NPC126634
0.9062	High Similarity	NPC470138
0.9015	High Similarity	NPC210947
0.8582	High Similarity	NPC18223
0.8582	High Similarity	NPC237812
0.8529	High Similarity	NPC185903
0.8529	High Similarity	NPC286696
0.8444	Intermediate Similarity	NPC470141
0.8346	Intermediate Similarity	NPC25465
0.8227	Intermediate Similarity	NPC327477
0.8209	Intermediate Similarity	NPC235501
0.7803	Intermediate Similarity	NPC470142
0.7667	Intermediate Similarity	NPC60537
0.7655	Intermediate Similarity	NPC174020
0.7647	Intermediate Similarity	NPC180462
0.7165	Intermediate Similarity	NPC273327
0.7122	Intermediate Similarity	NPC15566
0.6953	Remote Similarity	NPC187191
0.6953	Remote Similarity	NPC326248
0.6765	Remote Similarity	NPC327613
0.6708	Remote Similarity	NPC124276
0.6705	Remote Similarity	NPC313504
0.6617	Remote Similarity	NPC155498
0.6466	Remote Similarity	NPC111132
0.6282	Remote Similarity	NPC74306
0.6282	Remote Similarity	NPC315642
0.615	Remote Similarity	NPC54537
0.6135	Remote Similarity	NPC207633
0.6081	Remote Similarity	NPC180493
0.6	Remote Similarity	NPC472790
0.6	Remote Similarity	NPC320818
0.5987	Remote Similarity	NPC243319
0.5978	Remote Similarity	NPC201900
0.594	Remote Similarity	NPC9639
0.5862	Remote Similarity	NPC290959
0.5843	Remote Similarity	NPC321052
0.5833	Remote Similarity	NPC262926
0.5824	Remote Similarity	NPC477118
0.5818	Remote Similarity	NPC326694
0.58	Remote Similarity	NPC109322
0.58	Remote Similarity	NPC238945
0.5796	Remote Similarity	NPC61198
0.5792	Remote Similarity	NPC477120
0.5761	Remote Similarity	NPC527
0.5761	Remote Similarity	NPC133782
0.5761	Remote Similarity	NPC144474
0.5754	Remote Similarity	NPC477119
0.5749	Remote Similarity	NPC282531
0.5747	Remote Similarity	NPC325906
0.5734	Remote Similarity	NPC47936
0.5732	Remote Similarity	NPC309832
0.5723	Remote Similarity	NPC30326
0.5707	Remote Similarity	NPC477419
0.5707	Remote Similarity	NPC477417
0.57	Remote Similarity	NPC323244
0.569	Remote Similarity	NPC324484
0.5671	Remote Similarity	NPC189068
0.5655	Remote Similarity	NPC473646
0.5652	Remote Similarity	NPC101676
0.5636	Remote Similarity	NPC219313
0.5617	Remote Similarity	NPC186619
0.5616	Remote Similarity	NPC149621
0.5616	Remote Similarity	NPC215597
0.561	Remote Similarity	NPC107374
0.561	Remote Similarity	NPC21448
0.561	Remote Similarity	NPC156461
0.5605	Remote Similarity	NPC324009

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470140 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	99
0.1-0.2	1194
0.2-0.3	3211
0.3-0.4	2746
0.4-0.5	1455
0.5-0.6	406
0.6-0.7	32
0.7-0.8	12
0.8-0.85	5
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8582	High Similarity	NPD9133	Approved
0.8444	Intermediate Similarity	NPD9628	Approved
0.8273	Intermediate Similarity	NPD1451	Approved
0.8261	Intermediate Similarity	NPD875	Clinical (unspecified phase)
0.8143	Intermediate Similarity	NPD9183	Clinical (unspecified phase)
0.8028	Intermediate Similarity	NPD9627	Approved
0.7958	Intermediate Similarity	NPD568	Approved
0.7958	Intermediate Similarity	NPD567	Approved
0.7958	Intermediate Similarity	NPD566	Approved
0.7682	Intermediate Similarity	NPD2604	Approved
0.7682	Intermediate Similarity	NPD3697	Discontinued
0.7667	Intermediate Similarity	NPD2180	Approved
0.7647	Intermediate Similarity	NPD300	Approved
0.76	Intermediate Similarity	NPD1731	Clinical (unspecified phase)
0.7484	Intermediate Similarity	NPD3130	Discontinued
0.723	Intermediate Similarity	NPD5342	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD3108	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD3105	Discontinued
0.6986	Remote Similarity	NPD576	Discontinued
0.6937	Remote Similarity	NPD5768	Phase 2
0.6667	Remote Similarity	NPD9132	Discontinued
0.6624	Remote Similarity	NPD3708	Phase 2
0.6557	Remote Similarity	NPD3497	Clinical (unspecified phase)
0.6466	Remote Similarity	NPD8859	Approved
0.6466	Remote Similarity	NPD8861	Approved
0.6466	Remote Similarity	NPD8862	Approved
0.6412	Remote Similarity	NPD1037	Clinical (unspecified phase)
0.6346	Remote Similarity	NPD3706	Clinical (unspecified phase)
0.634	Remote Similarity	NPD1808	Phase 1
0.6282	Remote Similarity	NPD582	Approved
0.6241	Remote Similarity	NPD757	Phase 3
0.623	Remote Similarity	NPD7465	Suspended
0.6209	Remote Similarity	NPD1120	Approved
0.6209	Remote Similarity	NPD1121	Approved
0.619	Remote Similarity	NPD1388	Phase 1
0.619	Remote Similarity	NPD1389	Clinical (unspecified phase)
0.619	Remote Similarity	NPD1390	Phase 1
0.6173	Remote Similarity	NPD7842	Phase 2
0.6133	Remote Similarity	NPD1807	Clinical (unspecified phase)
0.6089	Remote Similarity	NPD1308	Approved
0.6081	Remote Similarity	NPD9544	Approved
0.6081	Remote Similarity	NPD78	Approved
0.6067	Remote Similarity	NPD2137	Approved
0.6067	Remote Similarity	NPD2138	Approved
0.6062	Remote Similarity	NPD8261	Discontinued
0.6039	Remote Similarity	NPD1119	Phase 2
0.6037	Remote Similarity	NPD536	Clinical (unspecified phase)
0.6013	Remote Similarity	NPD1431	Approved
0.6013	Remote Similarity	NPD2253	Discontinued
0.6013	Remote Similarity	NPD1430	Approved
0.5987	Remote Similarity	NPD9632	Phase 3
0.5987	Remote Similarity	NPD9081	Clinical (unspecified phase)
0.596	Remote Similarity	NPD8271	Discontinued
0.5942	Remote Similarity	NPD9626	Clinical (unspecified phase)
0.5941	Remote Similarity	NPD3083	Approved
0.5931	Remote Similarity	NPD1368	Approved
0.593	Remote Similarity	NPD1623	Approved
0.5894	Remote Similarity	NPD1085	Approved
0.5894	Remote Similarity	NPD1775	Approved
0.5888	Remote Similarity	NPD5679	Clinical (unspecified phase)
0.5888	Remote Similarity	NPD4341	Clinical (unspecified phase)
0.5888	Remote Similarity	NPD7557	Clinical (unspecified phase)
0.5862	Remote Similarity	NPD9582	Phase 3
0.5849	Remote Similarity	NPD549	Approved
0.5844	Remote Similarity	NPD9650	Phase 3
0.5839	Remote Similarity	NPD174	Discontinued
0.5829	Remote Similarity	NPD8641	Approved
0.5806	Remote Similarity	NPD547	Clinical (unspecified phase)
0.5796	Remote Similarity	NPD252	Clinical (unspecified phase)
0.5793	Remote Similarity	NPD775	Approved
0.5789	Remote Similarity	NPD515	Phase 1
0.5782	Remote Similarity	NPD578	Discontinued
0.5775	Remote Similarity	NPD613	Phase 2
0.5752	Remote Similarity	NPD1127	Approved
0.5752	Remote Similarity	NPD1128	Approved
0.5749	Remote Similarity	NPD9605	Phase 3
0.5747	Remote Similarity	NPD1777	Approved
0.5747	Remote Similarity	NPD1776	Approved
0.5732	Remote Similarity	NPD194	Clinical (unspecified phase)
0.5731	Remote Similarity	NPD1335	Approved
0.5724	Remote Similarity	NPD281	Approved
0.5705	Remote Similarity	NPD545	Clinical (unspecified phase)
0.57	Remote Similarity	NPD8292	Phase 2
0.5699	Remote Similarity	NPD2807	Discontinued
0.5696	Remote Similarity	NPD535	Approved
0.568	Remote Similarity	NPD2662	Approved
0.568	Remote Similarity	NPD510	Phase 1
0.568	Remote Similarity	NPD2660	Approved
0.5674	Remote Similarity	NPD9345	Clinical (unspecified phase)
0.5674	Remote Similarity	NPD9371	Clinical (unspecified phase)
0.5674	Remote Similarity	NPD9196	Phase 2
0.5669	Remote Similarity	NPD209	Clinical (unspecified phase)
0.5667	Remote Similarity	NPD8119	Discontinued
0.5661	Remote Similarity	NPD8113	Phase 2
0.5652	Remote Similarity	NPD7245	Approved
0.5652	Remote Similarity	NPD7246	Clinical (unspecified phase)
0.5649	Remote Similarity	NPD870	Clinical (unspecified phase)
0.5641	Remote Similarity	NPD282	Approved
0.5638	Remote Similarity	NPD307	Approved
0.5629	Remote Similarity	NPD962	Phase 3
0.5618	Remote Similarity	NPD3347	Clinical (unspecified phase)
0.561	Remote Similarity	NPD249	Approved
0.561	Remote Similarity	NPD250	Approved
0.5602	Remote Similarity	NPD1174	Phase 2
0.56	Remote Similarity	NPD9409	Discontinued

Structure

External Identifiers

PubChem CID	54586559
ChEMBL	CHEMBL1780251
ZINC

Physicochemical Properties

Molecular Weight:	241.11
ALogP:	0.7967
MLogP:	1.79
XLogP:	0.219
# Rotatable Bonds:	10
Polar Surface Area:	85.94
# H-Bond Aceptor:	7
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	17

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