NPASS Natural Product

Natural Product: NPC163537

Natural Product ID:	NPC163537
Common Name:	Hydrazidomycin A
IUPAC Name:	N'-(2-methoxyacetyl)-N-[(Z)-tetradec-1-enyl]decanehydrazide
Synonyms:	Hydrazidomycin A
Molecular Formula:	C27H52N2O3
Standard InCHIKey:	HZOWHYHEDAUGGZ-GYHWCHFESA-N
Standard InCHI:	InChI=1S/C27H52N2O3/c1-4-6-8-10-12-13-14-15-16-18-20-22-24-29(28-26(30)25-32-3)27(31)23-21-19-17-11-9-7-5-2/h22,24H,4-21,23,25H2,1-3H3,(H,28,30)/b24-22-
Canonical SMILES:	CCCCCCCCCCCC/C=CN(C(=O)CCCCCCCCC)N=C(COC)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
NPO9189	Streptomyces atratus	Species	Streptomycetaceae	Bacteria				PMID[21868221]
NPO9189	Streptomyces atratus	Species	Streptomycetaceae	Bacteria				StreptomeDB*

Biological Activity

Activity Type	# Activity
GI50	3
IC50	41
Others	1

Activity Type	# Activity
Cell Line	18
Others	27

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	=	2430	nM	21868221
NPT2	Others	Unspecified		IC50	=	2300	nM	21868221
NPT2	Others	Unspecified		IC50	=	222	nM	21868221
NPT2	Others	Unspecified		IC50	=	782	nM	21868221
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	758	nM	21868221
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	464	nM	21868221
NPT2170	Cell Line	RKO	Homo sapiens	IC50	=	598	nM	21868221
NPT1097	Cell Line	MKN-45	Homo sapiens	IC50	=	676	nM	21868221
NPT2	Others	Unspecified		IC50	=	144	nM	21868221
NPT2290	Cell Line	CAL-27	Homo sapiens	IC50	=	716	nM	21868221
NPT2	Others	Unspecified		IC50	=	349	nM	21868221
NPT2	Others	Unspecified		IC50	=	1100	nM	21868221
NPT2	Others	Unspecified		IC50	=	1650	nM	21868221
NPT2	Others	Unspecified		IC50	=	247	nM	21868221
NPT2	Others	Unspecified		IC50	=	2310	nM	21868221
NPT2	Others	Unspecified		IC50	=	2120	nM	21868221
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	=	2310	nM	21868221
NPT2	Others	Unspecified		IC50	=	471	nM	21868221
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	782	nM	21868221
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	286	nM	21868221
NPT2	Others	Unspecified		IC50	=	936	nM	21868221
NPT2	Others	Unspecified		IC50	=	1590	nM	21868221
NPT2	Others	Unspecified		IC50	=	765	nM	21868221
NPT2	Others	Unspecified		IC50	=	1340	nM	21868221
NPT2	Others	Unspecified		IC50	=	1910	nM	21868221
NPT2	Others	Unspecified		IC50	=	660	nM	21868221
NPT461	Cell Line	PANC-1	Homo sapiens	IC50	=	933	nM	21868221
NPT1629	Cell Line	CWR22R	Homo sapiens	IC50	=	882	nM	21868221
NPT90	Cell Line	DU-145	Homo sapiens	IC50	=	539	nM	21868221
NPT858	Cell Line	LNCaP	Homo sapiens	IC50	=	957	nM	21868221
NPT2	Others	Unspecified		IC50	=	105	nM	21868221
NPT2	Others	Unspecified		IC50	=	2400	nM	21868221
NPT2	Others	Unspecified		IC50	=	1190	nM	21868221
NPT2	Others	Unspecified		IC50	=	982	nM	21868221
NPT2	Others	Unspecified		IC50	=	1110	nM	21868221
NPT2	Others	Unspecified		IC50	=	1620	nM	21868221
NPT2405	Cell Line	SAOS-2	Homo sapiens	IC50	=	1820	nM	21868221
NPT672	Cell Line	TE-671	Homo sapiens	IC50	=	898	nM	21868221
NPT2	Others	Unspecified		IC50	=	893	nM	21868221
NPT139	Cell Line	HT-29	Homo sapiens	GI50	=	460	nM	24113061
NPT165	Cell Line	HeLa	Homo sapiens	CC50	=	108200	nM	24113061
NPT111	Cell Line	K562	Homo sapiens	GI50	>	110400	nM	24113061
NPT737	Cell Line	HUVEC	Homo sapiens	GI50	=	70700	nM	24113061

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 NPC163537 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	35
0.1-0.2	698
0.2-0.3	18847
0.3-0.4	9980
0.4-0.5	1253
0.5-0.6	72
0.6-0.7	3
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	Natural Product ID
0.9595	High Similarity	NPC19497
0.6742	Remote Similarity	NPC470943
0.6186	Remote Similarity	NPC304897
0.6	Remote Similarity	NPC97614
0.5814	Remote Similarity	NPC328895

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC163537 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	55
0.1-0.2	297
0.2-0.3	5735
0.3-0.4	2769
0.4-0.5	296
0.5-0.6	9
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
0.5769	Remote Similarity	NPD7651	Approved

Structure

CID163537 OpenBabel06191715532D 32 31 0 0 0 0 0 0 0 0999 V2000 10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 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 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 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 2.5981 -1.5000 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 2.5981 -0.5000 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 1.7321 -0.0000 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 -0.0000 -2.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 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 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 32 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 32 1 0 0 0 0 26 28 2 3 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 31 2 0 0 0 0 28 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	53483940
ChEMBL	CHEMBL1834207
ZINC

Physicochemical Properties

Molecular Weight:	452.40
ALogP:	-5.5262
MLogP:	3.88
XLogP:	11.011
# Rotatable Bonds:	28
Polar Surface Area:	62.13
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	32

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