NPASS Natural Product

Natural Product: NPC304257

Natural Product ID:	NPC304257
Common Name:	Purealidin J
IUPAC Name:	(5R,6S)-N-[2-(2-amino-1H-imidazol-5-yl)ethyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
Synonyms:	Purealidin J
Molecular Formula:	C15H17Br2N5O4
Standard InCHIKey:	NBOVGEUANNHLCZ-DOMZBBRYSA-N
Standard InCHI:	InChI=1S/C15H17Br2N5O4/c1-25-11-8(16)4-15(12(23)10(11)17)5-9(22-26-15)13(24)19-3-2-7-6-20-14(18)21-7/h4,6,12,23H,2-3,5H2,1H3,(H,19,24)(H3,18,20,21)/t12-,15+/m1/s1
Canonical SMILES:	COC1=C(Br)[C@H]([C@@]2(C=C1Br)ON=C(C2)C(=O)NCCc1c[nH]c(=N)[nH]1)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
NPO33394	druinella sp.	Species	NA	NA		Fujian, China		PMID[12502317]

Biological Activity

Activity Type	# Activity
Others	2

Activity Type	# Activity
Cell Line	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT179	Cell Line	A2780	Homo sapiens	ID50	>	10	ug/ml	17190444
NPT111	Cell Line	K562	Homo sapiens	ID50	>	10	ug/ml	23398362

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 NPC304257 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	93
0.1-0.2	707
0.2-0.3	11132
0.3-0.4	17120
0.4-0.5	1688
0.5-0.6	126
0.6-0.7	3
0.7-0.8	10
0.8-0.85	4
0.85-0.9	2
0.9-0.95	2
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9843	High Similarity	NPC181086
0.969	High Similarity	NPC81079
0.9206	High Similarity	NPC145149
0.9134	High Similarity	NPC260270
0.855	High Similarity	NPC1702
0.855	High Similarity	NPC158672
0.8406	Intermediate Similarity	NPC289324
0.8358	Intermediate Similarity	NPC477220
0.8244	Intermediate Similarity	NPC66855
0.812	Intermediate Similarity	NPC313173
0.7832	Intermediate Similarity	NPC473261
0.7832	Intermediate Similarity	NPC202166
0.7832	Intermediate Similarity	NPC300912
0.7832	Intermediate Similarity	NPC473262
0.7778	Intermediate Similarity	NPC470886
0.7517	Intermediate Similarity	NPC130714
0.7431	Intermediate Similarity	NPC473683
0.7209	Intermediate Similarity	NPC201900
0.7203	Intermediate Similarity	NPC172626
0.7203	Intermediate Similarity	NPC470892
0.6718	Remote Similarity	NPC45830
0.6718	Remote Similarity	NPC243106
0.6108	Remote Similarity	NPC202866
0.5989	Remote Similarity	NPC259071
0.5989	Remote Similarity	NPC77435
0.5956	Remote Similarity	NPC174607
0.5924	Remote Similarity	NPC147847
0.5878	Remote Similarity	NPC471261
0.5833	Remote Similarity	NPC147238
0.5798	Remote Similarity	NPC227953
0.5671	Remote Similarity	NPC142761
0.566	Remote Similarity	NPC471256
0.5625	Remote Similarity	NPC477400
0.5613	Remote Similarity	NPC475610
0.5613	Remote Similarity	NPC473249

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC304257 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	87
0.1-0.2	285
0.2-0.3	2137
0.3-0.4	5873
0.4-0.5	754
0.5-0.6	25
0.6-0.7	0
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
0.5658	Remote Similarity	NPD7624	Clinical (unspecified phase)
0.5658	Remote Similarity	NPD7623	Phase 3
0.5613	Remote Similarity	NPD7747	Phase 1
0.5613	Remote Similarity	NPD7746	Phase 1

Structure

NPC304257 OpenBabel07101719152D 26 28 0 0 1 0 0 0 0 0999 V2000 4.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3962 -1.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 -2.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1563 -1.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2052 -2.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 -1.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7601 -1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1563 -3.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5878 0.9230 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 -2.5411 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.4653 -4.5190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 -1.4901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7440 -2.7589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2052 -3.2589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -2.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6555 -2.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 19 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 9 22 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 25 1 0 0 0 0 12 15 1 1 0 0 0 12 23 1 0 0 0 0 13 19 1 0 0 0 0 13 24 2 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 4 1 1 0 0 0 15 26 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10672719
ChEMBL	CHEMBL464285
ZINC

Physicochemical Properties

Molecular Weight:	488.96
ALogP:	-1.5588
MLogP:	1.9
XLogP:	2.044
# Rotatable Bonds:	10
Polar Surface Area:	128.06
# H-Bond Aceptor:	7
# H-Bond Donor:	5
# Rings:	3
# Heavy Atoms:	26

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