NPASS Natural Product

Natural Product: NPC320889

Natural Product ID:	NPC320889
Common Name:	N'-(3-Aminopropyl)Pentane-1,5-Diamine
IUPAC Name:	N'-(3-aminopropyl)pentane-1,5-diamine
Synonyms:
Molecular Formula:	C8H21N3
Standard InCHIKey:	QZBYOYPROVGOGE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C8H21N3/c9-5-2-1-3-7-11-8-4-6-10/h11H,1-10H2
Canonical SMILES:	NCCCCCNCCCN
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
NPO730	Escherichia coli	Species	Enterobacteriaceae	Bacteria				PMID[21988831]

Biological Activity

Activity Type	# Activity
Ki	1

Activity Type	# Activity
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Ki	=	8030	nM	12801231

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 NPC320889 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	15199
0.1-0.2	13557
0.2-0.3	1533
0.3-0.4	450
0.4-0.5	109
0.5-0.6	15
0.6-0.7	13
0.7-0.8	6
0.8-0.85	2
0.85-0.9	4
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9	High Similarity	NPC95589
0.8966	High Similarity	NPC152949
0.8966	High Similarity	NPC193536
0.8788	High Similarity	NPC74599
0.8621	High Similarity	NPC27675
0.8333	Intermediate Similarity	NPC270175
0.8286	Intermediate Similarity	NPC326791
0.7812	Intermediate Similarity	NPC21157
0.7297	Intermediate Similarity	NPC473035
0.7241	Intermediate Similarity	NPC306277
0.7188	Intermediate Similarity	NPC232311
0.7105	Intermediate Similarity	NPC240230
0.7105	Intermediate Similarity	NPC167301
0.6923	Remote Similarity	NPC321202
0.6842	Remote Similarity	NPC270319
0.6757	Remote Similarity	NPC203203
0.675	Remote Similarity	NPC319114
0.675	Remote Similarity	NPC15231
0.6667	Remote Similarity	NPC313882
0.6667	Remote Similarity	NPC119368
0.6552	Remote Similarity	NPC28081
0.6552	Remote Similarity	NPC309330
0.6452	Remote Similarity	NPC125872
0.6207	Remote Similarity	NPC309715
0.6053	Remote Similarity	NPC163099
0.6	Remote Similarity	NPC27869
0.5882	Remote Similarity	NPC8576
0.5625	Remote Similarity	NPC110136

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC320889 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	861
0.1-0.2	6437
0.2-0.3	1372
0.3-0.4	352
0.4-0.5	88
0.5-0.6	27
0.6-0.7	19
0.7-0.8	2
0.8-0.85	2
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9	High Similarity	NPD401	Approved
0.8286	Intermediate Similarity	NPD2707	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD1156	Clinical (unspecified phase)
0.7879	Intermediate Similarity	NPD2276	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD9465	Approved
0.6923	Remote Similarity	NPD2273	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD9063	Approved
0.6875	Remote Similarity	NPD9064	Approved
0.675	Remote Similarity	NPD9227	Discontinued
0.6585	Remote Similarity	NPD9458	Approved
0.6552	Remote Similarity	NPD8560	Clinical (unspecified phase)
0.65	Remote Similarity	NPD1463	Clinical (unspecified phase)
0.619	Remote Similarity	NPD390	Approved
0.619	Remote Similarity	NPD718	Approved
0.6176	Remote Similarity	NPD8544	Approved
0.6111	Remote Similarity	NPD2275	Approved
0.6111	Remote Similarity	NPD5384	Approved
0.6111	Remote Similarity	NPD5385	Approved
0.6111	Remote Similarity	NPD2274	Approved
0.6087	Remote Similarity	NPD395	Approved
0.6087	Remote Similarity	NPD396	Approved
0.6061	Remote Similarity	NPD8791	Clinical (unspecified phase)
0.6053	Remote Similarity	NPD1832	Approved
0.6053	Remote Similarity	NPD1833	Approved
0.5882	Remote Similarity	NPD9013	Clinical (unspecified phase)
0.5882	Remote Similarity	NPD9012	Phase 2
0.5833	Remote Similarity	NPD9040	Clinical (unspecified phase)
0.5833	Remote Similarity	NPD2705	Approved
0.5833	Remote Similarity	NPD2706	Approved
0.5833	Remote Similarity	NPD9041	Approved
0.5833	Remote Similarity	NPD3734	Approved
0.5833	Remote Similarity	NPD9039	Approved
0.5778	Remote Similarity	NPD1154	Phase 3
0.575	Remote Similarity	NPD9059	Approved
0.5714	Remote Similarity	NPD8822	Approved
0.5676	Remote Similarity	NPD8948	Approved
0.5652	Remote Similarity	NPD9459	Approved
0.5652	Remote Similarity	NPD9460	Approved

Structure

External Identifiers

PubChem CID	65523
ChEMBL	CHEMBL89035
ZINC

Physicochemical Properties

Molecular Weight:	159.17
ALogP:	-3.0258
MLogP:	2.01
XLogP:	-0.296
# Rotatable Bonds:	10
Polar Surface Area:	64.07
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	0
# Heavy Atoms:	11

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