NPASS Natural Product

Natural Product: NPC314646

Natural Product ID:	NPC314646
Common Name:	Echiguanine B
IUPAC Name:	2-amino-N-(3-aminopropyl)-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidine-5-carboxamide
Synonyms:	Echiguanine B
Molecular Formula:	C10H14N6O2
Standard InCHIKey:	VJLKKBXETQVDAL-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C10H14N6O2/c11-2-1-3-13-8(17)5-4-14-7-6(5)9(18)16-10(12)15-7/h4H,1-3,11H2,(H,13,17)(H4,12,14,15,16,18)
Canonical SMILES:	NCCCN=C(c1c[nH]c2c1c(O)nc(=N)[nH]2)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
NPO22810	Streptomyces	Species	Streptomycetaceae	Bacteria				StreptomeDB*
NPO32244	Streptomyces ferm p-11563	Species	Streptomycetaceae	Bacteria				StreptomeDB*

Biological Activity

Activity Type	# Activity
IC50	2
LD50	1

Activity Type	# Activity
Organism	1
Others	1
Protein Family	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT3541	Protein Family	Phosphatidylinositol 4-kinase, PI4K	Homo sapiens	IC50	=	0.18	ug/ml	10.1016/S0960-894X(97)00122-4
NPT2	Others	Unspecified		IC50	=	0.11	ug/ml	1666120
NPT32	Organism	Mus musculus	Mus musculus	LD50	>	100	mg/kg	1666120

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 NPC314646 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	334
0.1-0.2	14327
0.2-0.3	12081
0.3-0.4	1972
0.4-0.5	1681
0.5-0.6	467
0.6-0.7	24
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9921	High Similarity	NPC62151
0.9077	High Similarity	NPC327941
0.716	Intermediate Similarity	NPC222174
0.6871	Remote Similarity	NPC41333
0.6779	Remote Similarity	NPC194541
0.6707	Remote Similarity	NPC162268
0.6467	Remote Similarity	NPC33382
0.6463	Remote Similarity	NPC212742
0.6429	Remote Similarity	NPC125659
0.6429	Remote Similarity	NPC168702
0.6412	Remote Similarity	NPC89562
0.6374	Remote Similarity	NPC313730
0.6287	Remote Similarity	NPC131718
0.6265	Remote Similarity	NPC475870
0.6241	Remote Similarity	NPC327613
0.6235	Remote Similarity	NPC34300
0.6226	Remote Similarity	NPC197068
0.6221	Remote Similarity	NPC302647
0.6193	Remote Similarity	NPC314491
0.614	Remote Similarity	NPC49217
0.6118	Remote Similarity	NPC102423
0.6108	Remote Similarity	NPC242209
0.6098	Remote Similarity	NPC282531
0.6078	Remote Similarity	NPC57279
0.6061	Remote Similarity	NPC196580
0.6038	Remote Similarity	NPC8590
0.6013	Remote Similarity	NPC306397
0.5946	Remote Similarity	NPC477166
0.5946	Remote Similarity	NPC304187
0.5939	Remote Similarity	NPC282247
0.5915	Remote Similarity	NPC159856
0.5911	Remote Similarity	NPC130570
0.5909	Remote Similarity	NPC212125
0.5909	Remote Similarity	NPC313791
0.5897	Remote Similarity	NPC321929
0.5879	Remote Similarity	NPC143872
0.5857	Remote Similarity	NPC163105
0.5828	Remote Similarity	NPC15566
0.5813	Remote Similarity	NPC29702
0.5811	Remote Similarity	NPC291389
0.5789	Remote Similarity	NPC138018
0.5784	Remote Similarity	NPC472289
0.5774	Remote Similarity	NPC24678
0.5774	Remote Similarity	NPC105818
0.5759	Remote Similarity	NPC471322
0.573	Remote Similarity	NPC46580
0.5729	Remote Similarity	NPC471603
0.5723	Remote Similarity	NPC279918
0.5723	Remote Similarity	NPC314372
0.5714	Remote Similarity	NPC59314
0.5707	Remote Similarity	NPC314002
0.5705	Remote Similarity	NPC165370
0.5697	Remote Similarity	NPC190296
0.5694	Remote Similarity	NPC329046
0.5691	Remote Similarity	NPC473342
0.5691	Remote Similarity	NPC477167
0.569	Remote Similarity	NPC282231
0.5685	Remote Similarity	NPC313547
0.5683	Remote Similarity	NPC220765
0.5674	Remote Similarity	NPC470498
0.5665	Remote Similarity	NPC230869
0.566	Remote Similarity	NPC101165
0.5657	Remote Similarity	NPC80596
0.5652	Remote Similarity	NPC204717
0.565	Remote Similarity	NPC128084
0.5649	Remote Similarity	NPC180462
0.5646	Remote Similarity	NPC63433
0.5641	Remote Similarity	NPC246193
0.5641	Remote Similarity	NPC243319
0.5638	Remote Similarity	NPC84268
0.5632	Remote Similarity	NPC324203
0.5632	Remote Similarity	NPC322976
0.5632	Remote Similarity	NPC63338
0.5622	Remote Similarity	NPC311282
0.5617	Remote Similarity	NPC185903
0.5614	Remote Similarity	NPC469763
0.5614	Remote Similarity	NPC259644
0.5614	Remote Similarity	NPC469760
0.5614	Remote Similarity	NPC469765
0.5614	Remote Similarity	NPC73952
0.5614	Remote Similarity	NPC25008
0.5614	Remote Similarity	NPC469786
0.5607	Remote Similarity	NPC469762
0.5603	Remote Similarity	NPC111132

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC314646 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	159
0.1-0.2	1207
0.2-0.3	2568
0.3-0.4	2650
0.4-0.5	1916
0.5-0.6	635
0.6-0.7	26
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
0.6857	Remote Similarity	NPD2127	Suspended
0.6726	Remote Similarity	NPD2928	Phase 2
0.6545	Remote Similarity	NPD527	Clinical (unspecified phase)
0.6477	Remote Similarity	NPD706	Phase 1
0.6409	Remote Similarity	NPD4998	Phase 3
0.6409	Remote Similarity	NPD4999	Phase 3
0.6387	Remote Similarity	NPD3918	Approved
0.6387	Remote Similarity	NPD3917	Approved
0.6387	Remote Similarity	NPD3916	Clinical (unspecified phase)
0.6369	Remote Similarity	NPD2136	Approved
0.6369	Remote Similarity	NPD2134	Approved
0.6369	Remote Similarity	NPD2135	Approved
0.6368	Remote Similarity	NPD3013	Phase 3
0.6368	Remote Similarity	NPD3014	Clinical (unspecified phase)
0.6335	Remote Similarity	NPD3915	Approved
0.6322	Remote Similarity	NPD1046	Clinical (unspecified phase)
0.6292	Remote Similarity	NPD2872	Phase 2
0.6236	Remote Similarity	NPD2814	Clinical (unspecified phase)
0.6126	Remote Similarity	NPD796	Phase 2
0.6111	Remote Similarity	NPD1063	Phase 2
0.6096	Remote Similarity	NPD3814	Phase 1
0.6094	Remote Similarity	NPD4612	Discontinued
0.6092	Remote Similarity	NPD1599	Approved
0.6073	Remote Similarity	NPD4559	Clinical (unspecified phase)
0.6013	Remote Similarity	NPD9080	Approved
0.6011	Remote Similarity	NPD1043	Phase 3
0.596	Remote Similarity	NPD515	Phase 1
0.595	Remote Similarity	NPD534	Phase 2
0.595	Remote Similarity	NPD537	Phase 2
0.5946	Remote Similarity	NPD4615	Phase 2
0.5938	Remote Similarity	NPD1915	Phase 1
0.5924	Remote Similarity	NPD9551	Approved
0.5924	Remote Similarity	NPD9550	Approved
0.5918	Remote Similarity	NPD307	Approved
0.5914	Remote Similarity	NPD1173	Approved
0.5912	Remote Similarity	NPD2456	Phase 2
0.5912	Remote Similarity	NPD2457	Phase 2
0.5909	Remote Similarity	NPD9284	Approved
0.5899	Remote Similarity	NPD2293	Phase 2
0.5897	Remote Similarity	NPD8827	Approved
0.5892	Remote Similarity	NPD1286	Suspended
0.5882	Remote Similarity	NPD1335	Approved
0.5876	Remote Similarity	NPD5065	Approved
0.5876	Remote Similarity	NPD4533	Clinical (unspecified phase)
0.585	Remote Similarity	NPD9360	Approved
0.5839	Remote Similarity	NPD203	Clinical (unspecified phase)
0.5838	Remote Similarity	NPD2544	Clinical (unspecified phase)
0.5838	Remote Similarity	NPD5925	Phase 1
0.5838	Remote Similarity	NPD5117	Phase 2
0.5808	Remote Similarity	NPD3976	Clinical (unspecified phase)
0.5806	Remote Similarity	NPD459	Clinical (unspecified phase)
0.5803	Remote Similarity	NPD2299	Phase 1
0.5801	Remote Similarity	NPD3593	Approved
0.5787	Remote Similarity	NPD8321	Discontinued
0.5776	Remote Similarity	NPD9506	Approved
0.5775	Remote Similarity	NPD9071	Phase 3
0.5775	Remote Similarity	NPD3406	Suspended
0.5767	Remote Similarity	NPD1649	Discontinued
0.5765	Remote Similarity	NPD3405	Phase 3
0.5759	Remote Similarity	NPD9726	Discontinued
0.5756	Remote Similarity	NPD704	Clinical (unspecified phase)
0.5754	Remote Similarity	NPD2367	Phase 2
0.5753	Remote Similarity	NPD3439	Approved
0.5752	Remote Similarity	NPD300	Approved
0.5745	Remote Similarity	NPD5428	Discontinued
0.5741	Remote Similarity	NPD852	Discontinued
0.574	Remote Similarity	NPD3262	Approved
0.5739	Remote Similarity	NPD9582	Phase 3
0.5737	Remote Similarity	NPD3830	Phase 1
0.5736	Remote Similarity	NPD6545	Clinical (unspecified phase)
0.5731	Remote Similarity	NPD276	Clinical (unspecified phase)
0.5731	Remote Similarity	NPD1709	Phase 1
0.5729	Remote Similarity	NPD2536	Discontinued
0.5728	Remote Similarity	NPD7269	Clinical (unspecified phase)
0.5722	Remote Similarity	NPD1235	Phase 3
0.5722	Remote Similarity	NPD6022	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD1570	Approved
0.5714	Remote Similarity	NPD536	Clinical (unspecified phase)
0.5714	Remote Similarity	NPD8837	Clinical (unspecified phase)
0.5691	Remote Similarity	NPD1234	Discontinued
0.5691	Remote Similarity	NPD2930	Clinical (unspecified phase)
0.5691	Remote Similarity	NPD6887	Clinical (unspecified phase)
0.5684	Remote Similarity	NPD2482	Clinical (unspecified phase)
0.5674	Remote Similarity	NPD1567	Clinical (unspecified phase)
0.5669	Remote Similarity	NPD545	Clinical (unspecified phase)
0.5669	Remote Similarity	NPD547	Clinical (unspecified phase)
0.5663	Remote Similarity	NPD2317	Clinical (unspecified phase)
0.5663	Remote Similarity	NPD1352	Discontinued
0.5659	Remote Similarity	NPD4187	Clinical (unspecified phase)
0.5649	Remote Similarity	NPD8826	Approved
0.5642	Remote Similarity	NPD966	Clinical (unspecified phase)
0.5641	Remote Similarity	NPD9081	Clinical (unspecified phase)
0.5635	Remote Similarity	NPD8410	Clinical (unspecified phase)
0.5632	Remote Similarity	NPD1912	Approved
0.5632	Remote Similarity	NPD9398	Clinical (unspecified phase)
0.5625	Remote Similarity	NPD705	Clinical (unspecified phase)
0.5622	Remote Similarity	NPD2868	Clinical (unspecified phase)
0.5622	Remote Similarity	NPD2724	Phase 1
0.5612	Remote Similarity	NPD944	Approved
0.5611	Remote Similarity	NPD2829	Clinical (unspecified phase)
0.5611	Remote Similarity	NPD4128	Approved
0.561	Remote Similarity	NPD5342	Clinical (unspecified phase)
0.5604	Remote Similarity	NPD7202	Clinical (unspecified phase)
0.5603	Remote Similarity	NPD8861	Approved
0.5603	Remote Similarity	NPD8862	Approved
0.5603	Remote Similarity	NPD8859	Approved
0.56	Remote Similarity	NPD8026	Phase 1

Structure

External Identifiers

PubChem CID	132048
ChEMBL	CHEMBL354557
ZINC

Physicochemical Properties

Molecular Weight:	250.12
ALogP:	-2.4269
MLogP:	1.68
XLogP:	-0.499
# Rotatable Bonds:	7
Polar Surface Area:	142.87
# H-Bond Aceptor:	8
# H-Bond Donor:	6
# Rings:	2
# Heavy Atoms:	18

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Similar NPs/Drugs