NPASS Natural Product

Natural Product: NPC315872

Natural Product ID:	NPC315872
Common Name:	Telomestatin
IUPAC Name:
Synonyms:	Telomestatin
Molecular Formula:	C26H14N8O7S
Standard InCHIKey:	YVSQVYZBDXIXCC-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C26H14N8O7S/c1-9-17-24-30-14(6-39-24)21-28-12(4-37-21)19-27-11(3-35-19)20-29-13(5-36-20)22-31-15(7-38-22)26-32-16(8-42-26)23-33-18(10(2)40-23)25(34-17)41-9/h3-7,16H,8H2,1-2H3
Canonical SMILES:	Cc1oc2nc1c1occ(n1)c1occ(n1)c1occ(n1)c1occ(c3nc(C4=NC(c5nc2c(C)o5)CS4)co3)n1
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
NPO12003.2	Streptomyces anulatus 3533-sv4	Subspecies	Streptomycetaceae	Bacteria				StreptomeDB*

Biological Activity

Activity Type	# Activity
IC50	10
Others	1

Activity Type	# Activity
Cell Line	1
Individual Protein	7
Others	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	IC50	=	0.64	nM	17954919
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	IC50	=	0.7	nM	17954919
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	IC50	=	900	nM	17954919
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	IC50	=	1150	nM	17954919
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	IC50	=	58	nM	17954919
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	IC50	=	0.7	nM	21280624
NPT2	Others	Unspecified		IC50	=	9000	nM	10.1007/s00044-009-9233-5
NPT2	Others	Unspecified		IC50	=	10000	nM	10.1007/s00044-009-9233-5
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	IC50	=	20	nM	10.1039/C0MD00241K
NPT1045	Cell Line	U2OS	Homo sapiens	GI	=	70	%	24947479

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 NPC315872 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	870
0.1-0.2	13586
0.2-0.3	12883
0.3-0.4	2723
0.4-0.5	748
0.5-0.6	54
0.6-0.7	25
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	Natural Product ID
0.6717	Remote Similarity	NPC256912
0.6693	Remote Similarity	NPC315061
0.6681	Remote Similarity	NPC476826
0.6681	Remote Similarity	NPC476827
0.6681	Remote Similarity	NPC476831
0.668	Remote Similarity	NPC315411
0.6652	Remote Similarity	NPC477219
0.6652	Remote Similarity	NPC476830
0.6623	Remote Similarity	NPC37924
0.6594	Remote Similarity	NPC325683
0.6594	Remote Similarity	NPC476828
0.6564	Remote Similarity	NPC217981
0.655	Remote Similarity	NPC34319
0.6509	Remote Similarity	NPC299035
0.6509	Remote Similarity	NPC177432
0.6482	Remote Similarity	NPC222391
0.6481	Remote Similarity	NPC322800
0.6481	Remote Similarity	NPC477218
0.6481	Remote Similarity	NPC168135
0.6465	Remote Similarity	NPC110129
0.6465	Remote Similarity	NPC201014
0.6239	Remote Similarity	NPC476832
0.6104	Remote Similarity	NPC235866
0.6089	Remote Similarity	NPC237219
0.6	Remote Similarity	NPC50274
0.5696	Remote Similarity	NPC49195

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC315872 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	282
0.1-0.2	1945
0.2-0.3	3179
0.3-0.4	2965
0.4-0.5	748
0.5-0.6	41
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	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD6444	Clinical (unspecified phase)
0.572	Remote Similarity	NPD4898	Clinical (unspecified phase)
0.5614	Remote Similarity	NPD7896	Approved

Structure

CID315872 OpenBabel06191716132D 42 50 0 0 1 0 0 0 0 0999 V2000 2.9784 3.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5776 2.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0201 -1.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1385 0.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 -2.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 2.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5996 -1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 2.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8127 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6132 -1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7821 -0.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0504 -1.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3458 1.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6995 -0.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 0.7064 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8929 2.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 2.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9787 -1.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6925 0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3794 -1.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 1.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6677 2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 2.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4078 -0.2101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5967 -0.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 0.2991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 -1.2797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5737 1.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 -0.8334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 0.2674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 1.3769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 1.8462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -1.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 -2.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0937 0.5830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 -1.6562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 2.3043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 1.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1926 2.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 3 35 1 0 0 0 0 4 12 2 0 0 0 0 4 37 1 0 0 0 0 5 13 2 0 0 0 0 5 36 1 0 0 0 0 6 14 2 0 0 0 0 6 39 1 0 0 0 0 7 15 2 0 0 0 0 7 38 1 0 0 0 0 8 16 1 0 0 0 0 8 42 1 0 0 0 0 9 17 2 0 0 0 0 9 41 1 0 0 0 0 10 18 2 0 0 0 0 10 40 1 0 0 0 0 11 20 1 0 0 0 0 11 27 1 0 0 0 0 12 19 1 0 0 0 0 12 28 1 0 0 0 0 13 22 1 0 0 0 0 13 29 1 0 0 0 0 14 21 1 0 0 0 0 14 30 1 0 0 0 0 15 26 1 0 0 0 0 15 31 1 0 0 0 0 16 23 1 0 0 0 0 16 32 1 0 0 0 0 17 24 1 0 0 0 0 17 34 1 0 0 0 0 18 25 1 0 0 0 0 18 33 1 0 0 0 0 19 27 2 0 0 0 0 19 35 1 0 0 0 0 20 29 2 0 0 0 0 20 36 1 0 0 0 0 21 28 2 0 0 0 0 21 37 1 0 0 0 0 22 31 2 0 0 0 0 22 38 1 0 0 0 0 23 33 2 0 0 0 0 23 40 1 0 0 0 0 24 30 2 0 0 0 0 24 39 1 0 0 0 0 25 34 2 0 0 0 0 25 41 1 0 0 0 0 26 32 2 0 0 0 0 26 42 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	443590
ChEMBL	CHEMBL443683
ZINC

Physicochemical Properties

Molecular Weight:	582.07
ALogP:	0.2747
MLogP:	2.56
XLogP:	1.782
# Rotatable Bonds:	2
Polar Surface Area:	219.87
# H-Bond Aceptor:	8
# H-Bond Donor:	0
# Rings:	9
# Heavy Atoms:	42

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