NPASS Natural Product

Natural Product: NPC470138

Natural Product ID:	NPC470138
Common Name:	5-Oxo-7,8-Dihydro-6H-Imidazo[1,5-C]Pyrimidine-7-Carboxylic Acid
IUPAC Name:	5-oxo-7,8-dihydro-6H-imidazo[1,5-c]pyrimidine-7-carboxylic acid
Synonyms:
Molecular Formula:	C7H7N3O3
Standard InCHIKey:	QRHVJFJTKLUIDU-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C7H7N3O3/c11-6(12)5-1-4-2-8-3-10(4)7(13)9-5/h2-3,5H,1H2,(H,9,13)(H,11,12)
Canonical SMILES:	OC1=NC(Cc2n1cnc2)C(=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
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	=	3560	nM	24479418

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 NPC470138 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	211
0.1-0.2	21919
0.2-0.3	4934
0.3-0.4	2579
0.4-0.5	1033
0.5-0.6	181
0.6-0.7	14
0.7-0.8	5
0.8-0.85	4
0.85-0.9	6
0.9-0.95	3
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9286	High Similarity	NPC126634
0.9062	High Similarity	NPC470140
0.9	High Similarity	NPC210947
0.8855	High Similarity	NPC470139
0.8846	High Similarity	NPC237812
0.8846	High Similarity	NPC18223
0.8647	High Similarity	NPC286696
0.8647	High Similarity	NPC185903
0.8629	High Similarity	NPC470142
0.8462	Intermediate Similarity	NPC235501
0.8333	Intermediate Similarity	NPC327477
0.8284	Intermediate Similarity	NPC470141
0.8045	Intermediate Similarity	NPC25465
0.7833	Intermediate Similarity	NPC273327
0.7746	Intermediate Similarity	NPC174020
0.7744	Intermediate Similarity	NPC180462
0.7635	Intermediate Similarity	NPC60537
0.7463	Intermediate Similarity	NPC15566
0.6905	Remote Similarity	NPC326248
0.6905	Remote Similarity	NPC187191
0.6842	Remote Similarity	NPC327613
0.6667	Remote Similarity	NPC124276
0.6565	Remote Similarity	NPC155498
0.6538	Remote Similarity	NPC111132
0.6292	Remote Similarity	NPC313504
0.6149	Remote Similarity	NPC243319
0.6054	Remote Similarity	NPC144223
0.6026	Remote Similarity	NPC315642
0.6026	Remote Similarity	NPC74306
0.6022	Remote Similarity	NPC54537
0.6014	Remote Similarity	NPC47936
0.6	Remote Similarity	NPC9639
0.5988	Remote Similarity	NPC207633
0.5956	Remote Similarity	NPC119133
0.5948	Remote Similarity	NPC320818
0.5918	Remote Similarity	NPC180493
0.5882	Remote Similarity	NPC262926
0.5845	Remote Similarity	NPC63433
0.5844	Remote Similarity	NPC61198
0.5823	Remote Similarity	NPC8590
0.5793	Remote Similarity	NPC282531
0.5761	Remote Similarity	NPC201900
0.5755	Remote Similarity	NPC75131
0.5744	Remote Similarity	NPC477419
0.5744	Remote Similarity	NPC477417
0.5723	Remote Similarity	NPC290959
0.5693	Remote Similarity	NPC10466
0.5678	Remote Similarity	NPC238945
0.566	Remote Similarity	NPC186619
0.5659	Remote Similarity	NPC323244
0.5655	Remote Similarity	NPC240084
0.5655	Remote Similarity	NPC278549
0.5649	Remote Similarity	NPC324009
0.5638	Remote Similarity	NPC109322
0.5613	Remote Similarity	NPC319221
0.5604	Remote Similarity	NPC477118
0.5602	Remote Similarity	NPC321052

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470138 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	129
0.1-0.2	1600
0.2-0.3	3128
0.3-0.4	2585
0.4-0.5	1303
0.5-0.6	370
0.6-0.7	29
0.7-0.8	11
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
0.8846	High Similarity	NPD9133	Approved
0.8421	Intermediate Similarity	NPD9628	Approved
0.8382	Intermediate Similarity	NPD9183	Clinical (unspecified phase)
0.8248	Intermediate Similarity	NPD1451	Approved
0.8235	Intermediate Similarity	NPD875	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD9627	Approved
0.7891	Intermediate Similarity	NPD2604	Approved
0.7744	Intermediate Similarity	NPD300	Approved
0.7635	Intermediate Similarity	NPD2180	Approved
0.7568	Intermediate Similarity	NPD1731	Clinical (unspecified phase)
0.7552	Intermediate Similarity	NPD567	Approved
0.7552	Intermediate Similarity	NPD568	Approved
0.7552	Intermediate Similarity	NPD566	Approved
0.7417	Intermediate Similarity	NPD3697	Discontinued
0.7358	Intermediate Similarity	NPD3108	Clinical (unspecified phase)
0.7338	Intermediate Similarity	NPD3130	Discontinued
0.7075	Intermediate Similarity	NPD5342	Clinical (unspecified phase)
0.6914	Remote Similarity	NPD3105	Discontinued
0.6828	Remote Similarity	NPD576	Discontinued
0.6741	Remote Similarity	NPD9132	Discontinued
0.6687	Remote Similarity	NPD5768	Phase 2
0.6566	Remote Similarity	NPD1037	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD8859	Approved
0.6538	Remote Similarity	NPD8862	Approved
0.6538	Remote Similarity	NPD8861	Approved
0.6519	Remote Similarity	NPD3497	Clinical (unspecified phase)
0.6405	Remote Similarity	NPD3706	Clinical (unspecified phase)
0.6266	Remote Similarity	NPD3708	Phase 2
0.619	Remote Similarity	NPD1807	Clinical (unspecified phase)
0.6187	Remote Similarity	NPD757	Phase 3
0.6184	Remote Similarity	NPD1808	Phase 1
0.6149	Remote Similarity	NPD9081	Clinical (unspecified phase)
0.6114	Remote Similarity	NPD2137	Approved
0.6114	Remote Similarity	NPD2138	Approved
0.6087	Remote Similarity	NPD536	Clinical (unspecified phase)
0.6067	Remote Similarity	NPD547	Clinical (unspecified phase)
0.6054	Remote Similarity	NPD515	Phase 1
0.6053	Remote Similarity	NPD1120	Approved
0.6053	Remote Similarity	NPD1121	Approved
0.6038	Remote Similarity	NPD775	Approved
0.6027	Remote Similarity	NPD1390	Phase 1
0.6027	Remote Similarity	NPD1388	Phase 1
0.6027	Remote Similarity	NPD1389	Clinical (unspecified phase)
0.6026	Remote Similarity	NPD582	Approved
0.6025	Remote Similarity	NPD7842	Phase 2
0.6021	Remote Similarity	NPD8261	Discontinued
0.5987	Remote Similarity	NPD1119	Phase 2
0.5964	Remote Similarity	NPD1335	Approved
0.596	Remote Similarity	NPD545	Clinical (unspecified phase)
0.5956	Remote Similarity	NPD9291	Approved
0.5944	Remote Similarity	NPD578	Discontinued
0.5938	Remote Similarity	NPD7465	Suspended
0.5928	Remote Similarity	NPD7557	Clinical (unspecified phase)
0.5918	Remote Similarity	NPD9544	Approved
0.5918	Remote Similarity	NPD78	Approved
0.5906	Remote Similarity	NPD9582	Phase 3
0.5903	Remote Similarity	NPD307	Approved
0.5896	Remote Similarity	NPD966	Clinical (unspecified phase)
0.5882	Remote Similarity	NPD194	Clinical (unspecified phase)
0.5882	Remote Similarity	NPD9626	Clinical (unspecified phase)
0.5866	Remote Similarity	NPD7246	Clinical (unspecified phase)
0.5866	Remote Similarity	NPD7245	Approved
0.586	Remote Similarity	NPD1430	Approved
0.586	Remote Similarity	NPD1431	Approved
0.5844	Remote Similarity	NPD252	Clinical (unspecified phase)
0.5839	Remote Similarity	NPD1085	Approved
0.5839	Remote Similarity	NPD1775	Approved
0.5818	Remote Similarity	NPD510	Phase 1
0.5795	Remote Similarity	NPD1272	Clinical (unspecified phase)
0.5786	Remote Similarity	NPD174	Discontinued
0.5784	Remote Similarity	NPD8641	Approved
0.5778	Remote Similarity	NPD1308	Approved
0.5764	Remote Similarity	NPD1368	Approved
0.5759	Remote Similarity	NPD2253	Discontinued
0.5737	Remote Similarity	NPD2807	Discontinued
0.5724	Remote Similarity	NPD9632	Phase 3
0.5714	Remote Similarity	NPD613	Phase 2
0.5714	Remote Similarity	NPD209	Clinical (unspecified phase)
0.5696	Remote Similarity	NPD549	Approved
0.5695	Remote Similarity	NPD870	Clinical (unspecified phase)
0.5685	Remote Similarity	NPD4341	Clinical (unspecified phase)
0.5678	Remote Similarity	NPD8271	Discontinued
0.5671	Remote Similarity	NPD962	Phase 3
0.5659	Remote Similarity	NPD8292	Phase 2
0.5625	Remote Similarity	NPD9086	Approved
0.5625	Remote Similarity	NPD1117	Clinical (unspecified phase)
0.5625	Remote Similarity	NPD9374	Approved
0.5625	Remote Similarity	NPD2618	Phase 1
0.5621	Remote Similarity	NPD248	Discontinued
0.5616	Remote Similarity	NPD9360	Approved
0.5615	Remote Similarity	NPD8113	Phase 2
0.5605	Remote Similarity	NPD2602	Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID	11286826
ChEMBL	CHEMBL1780249
ZINC

Physicochemical Properties

Molecular Weight:	181.05
ALogP:	-0.2158
MLogP:	1.57
XLogP:	0.249
# Rotatable Bonds:	3
Polar Surface Area:	87.71
# H-Bond Aceptor:	6
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	13

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