NPASS Natural Product

Natural Product: NPC126634

Natural Product ID:	NPC126634
Common Name:	(2S)-2-Amino-3-(1-Methylimidazol-4-Yl)Propanoic Acid
IUPAC Name:	(2S)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
Synonyms:
Molecular Formula:	C7H11N3O2
Standard InCHIKey:	BRMWTNUJHUMWMS-LURJTMIESA-N
Standard InCHI:	InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
Canonical SMILES:	Cn1cc(nc1)C[C@@H](C(=O)O)N
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		PMID[23562588]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	cerebrospinal fluid	PMID[17031479]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	saliva	PMID[1819935]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	urine	PMID[22932811]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[7061274]

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT4430	Individual Protein	Histidine decarboxylase	Rattus norvegicus	Inhibition	=	0	%	850236

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 NPC126634 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	21240
0.2-0.3	5460
0.3-0.4	2530
0.4-0.5	1237
0.5-0.6	230
0.6-0.7	10
0.7-0.8	8
0.8-0.85	4
0.85-0.9	4
0.9-0.95	6
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9685	High Similarity	NPC210947
0.9375	High Similarity	NPC18223
0.9375	High Similarity	NPC237812
0.9286	High Similarity	NPC470138
0.916	High Similarity	NPC185903
0.916	High Similarity	NPC286696
0.9147	High Similarity	NPC470140
0.8984	High Similarity	NPC235501
0.8939	High Similarity	NPC470139
0.8824	High Similarity	NPC327477
0.8692	High Similarity	NPC25465
0.8244	Intermediate Similarity	NPC180462
0.8214	Intermediate Similarity	NPC174020
0.8082	Intermediate Similarity	NPC60537
0.8	Intermediate Similarity	NPC470142
0.7971	Intermediate Similarity	NPC470141
0.782	Intermediate Similarity	NPC15566
0.7561	Intermediate Similarity	NPC187191
0.7561	Intermediate Similarity	NPC326248
0.7328	Intermediate Similarity	NPC327613
0.7222	Intermediate Similarity	NPC273327
0.7188	Intermediate Similarity	NPC155498
0.7031	Intermediate Similarity	NPC111132
0.6743	Remote Similarity	NPC313504
0.6484	Remote Similarity	NPC9639
0.6463	Remote Similarity	NPC243319
0.6442	Remote Similarity	NPC124276
0.6323	Remote Similarity	NPC74306
0.6323	Remote Similarity	NPC315642
0.6099	Remote Similarity	NPC201900
0.6074	Remote Similarity	NPC282531
0.6036	Remote Similarity	NPC472790
0.6011	Remote Similarity	NPC54537
0.599	Remote Similarity	NPC238945
0.5988	Remote Similarity	NPC290959
0.5961	Remote Similarity	NPC323244
0.5944	Remote Similarity	NPC477118
0.5935	Remote Similarity	NPC320818
0.5912	Remote Similarity	NPC8590
0.5912	Remote Similarity	NPC477120
0.5906	Remote Similarity	NPC180493
0.5897	Remote Similarity	NPC477417
0.5897	Remote Similarity	NPC477419
0.5879	Remote Similarity	NPC207633
0.5876	Remote Similarity	NPC477119
0.5872	Remote Similarity	NPC325906
0.5845	Remote Similarity	NPC328924
0.5828	Remote Similarity	NPC144223
0.5814	Remote Similarity	NPC324484
0.581	Remote Similarity	NPC314281
0.581	Remote Similarity	NPC40530
0.5802	Remote Similarity	NPC197068
0.5784	Remote Similarity	NPC210123
0.5783	Remote Similarity	NPC321052
0.5775	Remote Similarity	NPC47936
0.5769	Remote Similarity	NPC262926
0.5758	Remote Similarity	NPC326694
0.5732	Remote Similarity	NPC61198
0.5714	Remote Similarity	NPC119133
0.5714	Remote Similarity	NPC246193
0.5689	Remote Similarity	NPC473646
0.5673	Remote Similarity	NPC69843
0.566	Remote Similarity	NPC30326
0.5657	Remote Similarity	NPC54981
0.5655	Remote Similarity	NPC313547
0.5647	Remote Similarity	NPC239737
0.5646	Remote Similarity	NPC278549
0.5629	Remote Similarity	NPC109322
0.5617	Remote Similarity	NPC229974
0.5616	Remote Similarity	NPC63433
0.561	Remote Similarity	NPC189068
0.56	Remote Similarity	NPC282247

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC126634 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	107
0.1-0.2	1387
0.2-0.3	3056
0.3-0.4	2663
0.4-0.5	1443
0.5-0.6	455
0.6-0.7	27
0.7-0.8	13
0.8-0.85	5
0.85-0.9	4
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9375	High Similarity	NPD9133	Approved
0.8931	High Similarity	NPD9628	Approved
0.8881	High Similarity	NPD9183	Clinical (unspecified phase)
0.8872	High Similarity	NPD875	Clinical (unspecified phase)
0.8741	High Similarity	NPD1451	Approved
0.8478	Intermediate Similarity	NPD9627	Approved
0.8244	Intermediate Similarity	NPD300	Approved
0.8095	Intermediate Similarity	NPD2604	Approved
0.8082	Intermediate Similarity	NPD2180	Approved
0.8014	Intermediate Similarity	NPD1731	Clinical (unspecified phase)
0.7973	Intermediate Similarity	NPD3697	Discontinued
0.7881	Intermediate Similarity	NPD3130	Discontinued
0.7639	Intermediate Similarity	NPD566	Approved
0.7639	Intermediate Similarity	NPD5342	Clinical (unspecified phase)
0.7639	Intermediate Similarity	NPD568	Approved
0.7639	Intermediate Similarity	NPD567	Approved
0.7547	Intermediate Similarity	NPD3108	Clinical (unspecified phase)
0.7421	Intermediate Similarity	NPD3105	Discontinued
0.7218	Intermediate Similarity	NPD9132	Discontinued
0.7197	Intermediate Similarity	NPD5768	Phase 2
0.7031	Intermediate Similarity	NPD8859	Approved
0.7031	Intermediate Similarity	NPD8862	Approved
0.7031	Intermediate Similarity	NPD8861	Approved
0.6918	Remote Similarity	NPD576	Discontinued
0.6872	Remote Similarity	NPD3497	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD3706	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3708	Phase 2
0.6573	Remote Similarity	NPD1388	Phase 1
0.6573	Remote Similarity	NPD1390	Phase 1
0.6573	Remote Similarity	NPD1389	Clinical (unspecified phase)
0.6507	Remote Similarity	NPD1807	Clinical (unspecified phase)
0.6463	Remote Similarity	NPD9081	Clinical (unspecified phase)
0.645	Remote Similarity	NPD1037	Clinical (unspecified phase)
0.6382	Remote Similarity	NPD1808	Phase 1
0.6349	Remote Similarity	NPD8261	Discontinued
0.6323	Remote Similarity	NPD582	Approved
0.6263	Remote Similarity	NPD7465	Suspended
0.625	Remote Similarity	NPD1120	Approved
0.625	Remote Similarity	NPD1121	Approved
0.6211	Remote Similarity	NPD7842	Phase 2
0.617	Remote Similarity	NPD757	Phase 3
0.6145	Remote Similarity	NPD1335	Approved
0.612	Remote Similarity	NPD8641	Approved
0.6102	Remote Similarity	NPD2137	Approved
0.6102	Remote Similarity	NPD2138	Approved
0.6074	Remote Similarity	NPD536	Clinical (unspecified phase)
0.6051	Remote Similarity	NPD1430	Approved
0.6051	Remote Similarity	NPD1431	Approved
0.6	Remote Similarity	NPD510	Phase 1
0.6	Remote Similarity	NPD870	Clinical (unspecified phase)
0.599	Remote Similarity	NPD8271	Discontinued
0.5987	Remote Similarity	NPD9650	Phase 3
0.5985	Remote Similarity	NPD9626	Clinical (unspecified phase)
0.5974	Remote Similarity	NPD1119	Phase 2
0.5961	Remote Similarity	NPD8292	Phase 2
0.5948	Remote Similarity	NPD547	Clinical (unspecified phase)
0.5946	Remote Similarity	NPD8113	Phase 2
0.5944	Remote Similarity	NPD7245	Approved
0.5944	Remote Similarity	NPD7246	Clinical (unspecified phase)
0.5933	Remote Similarity	NPD515	Phase 1
0.5926	Remote Similarity	NPD775	Approved
0.5921	Remote Similarity	NPD9632	Phase 3
0.592	Remote Similarity	NPD3347	Clinical (unspecified phase)
0.5918	Remote Similarity	NPD7557	Clinical (unspecified phase)
0.5912	Remote Similarity	NPD1117	Clinical (unspecified phase)
0.5912	Remote Similarity	NPD2618	Phase 1
0.5906	Remote Similarity	NPD9544	Approved
0.5906	Remote Similarity	NPD78	Approved
0.5872	Remote Similarity	NPD1777	Approved
0.5872	Remote Similarity	NPD1776	Approved
0.5864	Remote Similarity	NPD7531	Clinical (unspecified phase)
0.5862	Remote Similarity	NPD1368	Approved
0.5844	Remote Similarity	NPD545	Clinical (unspecified phase)
0.5828	Remote Similarity	NPD1775	Approved
0.5828	Remote Similarity	NPD1085	Approved
0.5805	Remote Similarity	NPD9582	Phase 3
0.5782	Remote Similarity	NPD307	Approved
0.5776	Remote Similarity	NPD174	Discontinued
0.5769	Remote Similarity	NPD1308	Approved
0.5769	Remote Similarity	NPD194	Clinical (unspecified phase)
0.5767	Remote Similarity	NPD1249	Clinical (unspecified phase)
0.5759	Remote Similarity	NPD8629	Discontinued
0.575	Remote Similarity	NPD2253	Discontinued
0.5732	Remote Similarity	NPD252	Clinical (unspecified phase)
0.5729	Remote Similarity	NPD2807	Discontinued
0.5714	Remote Similarity	NPD9360	Approved
0.5714	Remote Similarity	NPD578	Discontinued
0.5714	Remote Similarity	NPD1174	Phase 2
0.5714	Remote Similarity	NPD9291	Approved
0.5714	Remote Similarity	NPD248	Discontinued
0.5706	Remote Similarity	NPD750	Phase 2
0.5706	Remote Similarity	NPD276	Clinical (unspecified phase)
0.5705	Remote Similarity	NPD209	Clinical (unspecified phase)
0.5699	Remote Similarity	NPD459	Clinical (unspecified phase)
0.5694	Remote Similarity	NPD8119	Discontinued
0.5689	Remote Similarity	NPD9605	Phase 3
0.5687	Remote Similarity	NPD1118	Discontinued
0.5687	Remote Similarity	NPD549	Approved
0.5686	Remote Similarity	NPD1355	Clinical (unspecified phase)
0.5686	Remote Similarity	NPD1354	Approved
0.5686	Remote Similarity	NPD1356	Approved
0.5678	Remote Similarity	NPD4341	Clinical (unspecified phase)
0.5677	Remote Similarity	NPD4459	Clinical (unspecified phase)
0.5677	Remote Similarity	NPD4458	Phase 2
0.5655	Remote Similarity	NPD1030	Approved
0.5655	Remote Similarity	NPD1027	Approved
0.5655	Remote Similarity	NPD1029	Clinical (unspecified phase)
0.5647	Remote Similarity	NPD2624	Phase 2
0.5638	Remote Similarity	NPD460	Discontinued
0.5625	Remote Similarity	NPD9412	Discontinued
0.5625	Remote Similarity	NPD6906	Clinical (unspecified phase)
0.5618	Remote Similarity	NPD966	Clinical (unspecified phase)
0.5612	Remote Similarity	NPD7834	Approved
0.5612	Remote Similarity	NPD8410	Clinical (unspecified phase)
0.5611	Remote Similarity	NPD1272	Clinical (unspecified phase)
0.5604	Remote Similarity	NPD2526	Phase 2
0.5604	Remote Similarity	NPD2523	Phase 2

Structure

External Identifiers

PubChem CID	92105;7020397
ChEMBL	CHEMBL1233327
ZINC

Physicochemical Properties

Molecular Weight:	169.09
ALogP:	-0.7757
MLogP:	1.68
XLogP:	-2.895
# Rotatable Bonds:	6
Polar Surface Area:	81.14
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	12

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