NPASS Natural Product

Natural Product: NPC470018

Natural Product ID:	NPC470018
Common Name:	n.a.
IUPAC Name:
Synonyms:	5-Methoxy-4-amino-1-azabenzanthrone
Molecular Formula:	C17H12N2O2
Standard InCHIKey:	DVXISAIJCXZAQX-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H12N2O2/c1-21-13-8-12-14-11(15(13)18)6-7-19-16(14)9-4-2-3-5-10(9)17(12)20/h2-8H,18H2,1H3
Canonical SMILES:	COc1cc2C(=O)c3ccccc3c3c2c(c1N)ccn3
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO21789	Sciadotenia toxifera	Species	Menispermaceae	Eukaryota				PMID[20961068]

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Biological Activity

Activity Type	# Activity
IC50	12
Others	1

Activity Type	# Activity
Cell Line	8
Organism	1
Others	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1505	Cell Line	J82	Homo sapiens	IC50	>	2090	nM	19282188
NPT1505	Cell Line	J82	Homo sapiens	IC50	>	100000	nM	15620246
NPT1506	Cell Line	SK-MES-1	Homo sapiens	IC50	>	2090	nM	19282188
NPT1506	Cell Line	SK-MES-1	Homo sapiens	IC50	>	100000	nM	16252922
NPT171	Cell Line	MRC5	Homo sapiens	IC50	=	37000	nM	14575429
NPT171	Cell Line	MRC5	Homo sapiens	IC50	=	37000	nM	9784165
NPT196	Cell Line	AGS	Homo sapiens	IC50	>	2090	nM	19296600
NPT196	Cell Line	AGS	Homo sapiens	IC50	>	100000	nM	19754128
NPT2	Others	Unspecified		IC50	>	2090	nM	19282188
NPT2	Others	Unspecified		IC50	>	2090	nM	1710653

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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 NPC470018 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	455
0.1-0.2	2483
0.2-0.3	9285
0.3-0.4	3143
0.4-0.5	11352
0.5-0.6	2536
0.6-0.7	1288
0.7-0.8	310
0.8-0.85	23
0.85-0.9	7
0.9-0.95	5
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.7234	Intermediate Similarity	NPC469554
0.7235	Intermediate Similarity	NPC224928
0.7237	Intermediate Similarity	NPC131885
0.7243	Intermediate Similarity	NPC92111
0.7244	Intermediate Similarity	NPC171409

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC470018 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	283
0.1-0.2	717
0.2-0.3	1011
0.3-0.4	1196
0.4-0.5	2525
0.5-0.6	2239
0.6-0.7	1009
0.7-0.8	178
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6971	Remote Similarity	NPD5805	Approved
0.6972	Remote Similarity	NPD4372	Phase 1
0.6974	Remote Similarity	NPD7703	Clinical (unspecified phase)
0.6982	Remote Similarity	NPD484	Approved
0.6982	Remote Similarity	NPD6479	Discontinued

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Structure

NPC470018 OpenBabel07101719522D 21 24 0 0 0 0 0 0 0 0999 V2000 3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 -1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8388 -2.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 -1.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 -2.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5651 -1.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5075 -2.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1294 -2.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 -3.7160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 19 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	50901246
ChEMBL	CHEMBL1651053
ZINC

Physicochemical Properties

Molecular Weight:	276.09
ALogP:	-1.0655
MLogP:	2.89
XLogP:	2.548
# Rotatable Bonds:	3
Polar Surface Area:	65.21
# H-Bond Aceptor:	3
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	21

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