Molecule

3,3'-Diaminodipropylamine

AlkaPlorer ID: AK013717

Synonym: N-(3-Aminopropyl)-1,3-propanediamine, Bis(3-aminopropyl)amine, 1,7-Diamino-4-azaheptane, Dipropylenetriamine, Iminobispropylamine, 1,5,9-Triazanonane, Caldine, Norspermidine

IUPAC Name: N'-(3-aminopropyl)propane-1,3-diamine

Structure

SMILES: NCCCNCCCN

InChI: InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2

InChIKey: OTBHHUPVCYLGQO-UHFFFAOYSA-N

Reference

Evidence for the presence of a novel biosynthetic pathway for norspermidine in <i>Vibrio</i>

PubChem CID: 5942

CAS: 56-18-8

LOTUS: LTS0145045

SuperNatural Ⅲ: SN0274544

NPASS: NPC27675

COCONUT: CNP0278632

{

NPAtlas: NPA028979

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Tapes	Veneridae	Venerida	Bivalvia	Mollusca	Metazoa	Eukaryota
Thermoleophilum album	Thermoleophilum	Thermoleophilaceae	Thermoleophilales	Thermoleophilia	Actinomycetota	None	Bacteria
Hydrogenobacter thermophilus	Hydrogenobacter	Aquificaceae	Aquificales	Aquificae	Aquificota	None	Bacteria
Thermoleophilum minutum	Thermoleophilum	Thermoleophilaceae	Thermoleophilales	Thermoleophilia	Actinomycetota	None	Bacteria
None	Codium	Codiaceae	Bryopsidales	Ulvophyceae	Chlorophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 131.22299999999998

TPSA？: 64.07

MolLogP？: -0.7263999999999986

Number of H-Donors: 3

Number of H-Acceptors: 3

RingCount: 0

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Acinetobacter baumannii	Acinetobacter baumannii	Inhibition	14.39	%	10.6019/CHEMBL4513160
Bos taurus	Calf thymus DNA	IC50	220000.0	nM	10.1021/jm00112a016
Homo sapiens	Deoxyhypusine synthase	Growth inhibition	nan	None	10.1021/jm00016a008
Homo sapiens	HCC1937	Activity	nan	None	10.1016/j.bmc.2007.07.030
Homo sapiens	HeLa	IC50	100000.0	nM	10.1021/jm00112a016
Homo sapiens	HeLa	IC50	3000000.0	nM	10.1021/jm00112a016
Homo sapiens	T47D	Ki	9500.0	nM	10.1016/s0960-894x(03)00668-1
Mus musculus	L1210	IC50	500.0	nM	10.1021/jm960849j
Mus musculus	L1210	IC50	900.0	nM	10.1021/jm960849j
Mus musculus	L1210	Polyamine	0.0	%	10.1021/jm960849j
Mus musculus	L1210	Polyamine	12.0	%	10.1021/jm960849j
Mus musculus	L1210	Polyamine	38.0	%	10.1021/jm960849j
Mus musculus	L1210	Polyamine	44.0	%	10.1021/jm960849j
Mus musculus	L1210	Polyamine	83.0	%	10.1021/jm960849j
Mus musculus	L1210	Polyamine	113.0	%	10.1021/jm960849j
Mus musculus	L1210	T/C	179.0	%	10.1021/jm00167a014
Mus musculus	S-adenosylmethionine decarboxylase 1	AdoMetDC	62.0	%	10.1021/jm960849j
Mus musculus	Spermidine/spermine N(1)-acetyltransferase (SAT)	SSAT	150.0	%	10.1021/jm960849j
Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	-20.69	%	10.6019/CHEMBL4513160
Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	14.85	%	10.6019/CHEMBL4513160
Rattus norvegicus	Deoxyhypusine synthase	IC50	41000.0	nM	10.1021/jm00016a008
None	ADMET	Activity	nan	None	10.1016/j.bmc.2007.07.030
None	Molecular identity unknown	Ki	7200.0	nM	10.1021/jm960849j
None	No relevant target	log K	14.2	None	10.1021/jm00197a024
None	Nucleic Acid	IC50	140000.0	nM	10.1021/jm00112a016
None	Nucleic Acid	IC50	370000.0	nM	10.1021/jm00112a016
None	Nucleic Acid	Ka	0.001	10'6/M	10.1016/j.bmc.2012.04.009
None	Unchecked	Activity	nan	None	10.1016/j.bmc.2016.01.016
None	Unchecked	Delta Tm	12.0	degrees C	10.1016/j.bmc.2007.07.030
None	Unchecked	Ki	5120.0	nM	10.1021/jm020598g
None	Unchecked	ODC	11.0	%	10.1021/jm960849j
None	Unchecked	Percent Effect	-27.73	%	10.6019/CHEMBL3988442
None	Unchecked	Percent Effect	-18.95	%	10.6019/CHEMBL3988442
None	Unchecked	Percent Effect	6.533	%	10.6019/CHEMBL3988442
None	Unchecked	Tm	77.0	degrees C	10.1016/j.bmc.2007.07.030

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT000472	*C(=O)c1cccc(O)c1O.NCCCNCCCN>>NCCCNCCCNC(=O)c1cccc(O)c1O	RXN-10990
AKRT004405	CC(=O)[32S].NCCCNCCCN>>CC(=O)NCCCNCCCN	None
AKRT004633	CC(=O)[CoA].NCCCNCCCN>>CC(=O)NCCCNCCCN	enzymemap_31482
AKRT012876	C[C@@H](O)[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)O.NCCCNCCCN.O=C(O)c1cccc(O)c1O.O=C(O)c1cccc(O)c1O.O=C(O)c1cccc(O)c1O>>C[C@@H]1OC(c2cccc(O)c2O)=N[C@H]1C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@H]1N=C(c2cccc(O)c2O)O[C@@H]1C	RXN-10988
AKRT013040	C[C@@H]1OC(c2cccc(O)c2O)=N[C@H]1C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@H]1N=C(c2cccc(O)c2O)O[C@@H]1C>>NCCCNCCCN	RXN-10988
AKRT014486	C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.NCCCN>>NCCCNCCCN	SYM-NORSPERMIDINE-SYNTHASE-RXN
AKRT014495	C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.NCCCNCCCN>>CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.NCCCNCCCNCCCN	None
AKRT014496	C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.NCCCNCCCN>>NCCCNCCCNCCCN	RXN-15698
AKRT018192	NCCCNCCC(N)C(=O)O>>NCCCNCCCN	R09082
AKRT018212	NCCCNCCCN>>NCCC=O	MNXR129767
AKRT018213	NCCCNCCCN>>NCCCN	MNXR129767
AKRT018215	NCCCNCCCNCCCN>>NCCCNCCCN	25816
AKRT018219	NCCCNCC[C@H](N)C(=O)O>>NCCCNCCCN	RXN-9380