NPASS Natural Product

Natural Product: NPC74599

Natural Product ID:	NPC74599
Common Name:	N,N'-Bis(3-Aminopropyl)Heptane-1,7-Diamine
IUPAC Name:	N,N'-bis(3-aminopropyl)heptane-1,7-diamine
Synonyms:
Molecular Formula:	C13H32N4
Standard InCHIKey:	SPMJPPVCVHLSGJ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C13H32N4/c14-8-6-12-16-10-4-2-1-3-5-11-17-13-7-9-15/h16-17H,1-15H2
Canonical SMILES:	NCCCNCCCCCCCNCCCN
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	TCM_Taiwan*
NPO17777	Helianthus tuberosus	Species	Asteraceae	Eukaryota	TCM_Taiwan*
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	TCM_Taiwan*
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota	TCM_Taiwan*
NPO236	Sojae semen nigrum	NA	NA	NA	TCMSP*

Biological Activity

Activity Type	# Activity
IC50	5

Activity Type	# Activity
Cell Line	2
Uncleic Acid	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1881	Uncleic Acid	Calf thymus DNA	Bos taurus	IC50	=	3800	nM	1875339
NPT317	Uncleic Acid	Nucleic Acid		IC50	=	2600	nM	1875339
NPT317	Uncleic Acid	Nucleic Acid		IC50	=	5400	nM	1875339
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	37000	nM	1875339
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	200000	nM	1875339

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 NPC74599 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	10632
0.1-0.2	17397
0.2-0.3	2138
0.3-0.4	546
0.4-0.5	138
0.5-0.6	16
0.6-0.7	12
0.7-0.8	7
0.8-0.85	1
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8889	High Similarity	NPC326791
0.8788	High Similarity	NPC320889
0.8485	Intermediate Similarity	NPC95589
0.7895	Intermediate Similarity	NPC473035
0.7879	Intermediate Similarity	NPC152949
0.7879	Intermediate Similarity	NPC193536
0.7576	Intermediate Similarity	NPC27675
0.7353	Intermediate Similarity	NPC270175
0.7317	Intermediate Similarity	NPC15231
0.725	Intermediate Similarity	NPC167301
0.6944	Remote Similarity	NPC21157
0.6857	Remote Similarity	NPC313882
0.6829	Remote Similarity	NPC240230
0.6585	Remote Similarity	NPC270319
0.6512	Remote Similarity	NPC319114
0.6389	Remote Similarity	NPC232311
0.6364	Remote Similarity	NPC306277
0.6279	Remote Similarity	NPC321202
0.6176	Remote Similarity	NPC125872
0.6111	Remote Similarity	NPC216415
0.6111	Remote Similarity	NPC476537
0.6098	Remote Similarity	NPC203203
0.5882	Remote Similarity	NPC119368
0.5854	Remote Similarity	NPC163099
0.5758	Remote Similarity	NPC309330
0.5758	Remote Similarity	NPC28081
0.5676	Remote Similarity	NPC8576
0.561	Remote Similarity	NPC323644

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC74599 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	521
0.1-0.2	6206
0.2-0.3	1911
0.3-0.4	390
0.4-0.5	79
0.5-0.6	32
0.6-0.7	17
0.7-0.8	1
0.8-0.85	3
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9429	High Similarity	NPD2707	Clinical (unspecified phase)
0.8485	Intermediate Similarity	NPD401	Approved
0.8235	Intermediate Similarity	NPD1156	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD2276	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD2273	Clinical (unspecified phase)
0.6857	Remote Similarity	NPD9465	Approved
0.6757	Remote Similarity	NPD5384	Approved
0.6757	Remote Similarity	NPD2274	Approved
0.6757	Remote Similarity	NPD5385	Approved
0.6757	Remote Similarity	NPD2275	Approved
0.6744	Remote Similarity	NPD9458	Approved
0.6667	Remote Similarity	NPD1463	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD395	Approved
0.6596	Remote Similarity	NPD396	Approved
0.6571	Remote Similarity	NPD9063	Approved
0.6571	Remote Similarity	NPD9064	Approved
0.6486	Remote Similarity	NPD2706	Approved
0.6486	Remote Similarity	NPD2705	Approved
0.6486	Remote Similarity	NPD3734	Approved
0.6364	Remote Similarity	NPD390	Approved
0.6364	Remote Similarity	NPD718	Approved
0.6136	Remote Similarity	NPD9227	Discontinued
0.5882	Remote Similarity	NPD3721	Approved
0.5882	Remote Similarity	NPD3722	Approved
0.5854	Remote Similarity	NPD1832	Approved
0.5854	Remote Similarity	NPD1833	Approved
0.5833	Remote Similarity	NPD9459	Approved
0.5833	Remote Similarity	NPD9460	Approved
0.5769	Remote Similarity	NPD4839	Approved
0.5758	Remote Similarity	NPD8560	Clinical (unspecified phase)
0.5676	Remote Similarity	NPD9013	Clinical (unspecified phase)
0.5676	Remote Similarity	NPD9012	Phase 2
0.5641	Remote Similarity	NPD9039	Approved
0.5641	Remote Similarity	NPD9041	Approved
0.5641	Remote Similarity	NPD9040	Clinical (unspecified phase)
0.5625	Remote Similarity	NPD1154	Phase 3

Structure

External Identifiers

PubChem CID	492218
ChEMBL	CHEMBL80874
ZINC

Physicochemical Properties

Molecular Weight:	244.26
ALogP:	-4.287
MLogP:	2.45
XLogP:	0.603
# Rotatable Bonds:	16
Polar Surface Area:	76.1
# H-Bond Aceptor:	4
# H-Bond Donor:	4
# Rings:	0
# Heavy Atoms:	17

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