Molecule

1,5-Pentanediamine

AlkaPlorer ID: AK006230

Synonym: Pentamethylenediamine, 1,5-Diaminopentane, Cadaverine

IUPAC Name: 5-azaniumylpentylazanium

Structure

SMILES: [NH3+]CCCCC[NH3+]

InChI: InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2

InChIKey: VHRGRCVQAFMJIZ-UHFFFAOYSA-P

Reference

Amine biosynthesis in Lathyrus sativus seedlings

PubChem CID: 3718401

CAS: 462-94-2

LOTUS: LTS0046069

SuperNatural Ⅲ: SN0390608

NPASS: NPC328475

COCONUT: CNP0184259

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Halocynthia roretzi	Halocynthia	Pyuridae	Stolidobranchia	Ascidiacea	Chordata	Metazoa	Eukaryota
Glycine max	Glycine	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 104.19700000000002

TPSA？: 55.28

MolLogP？: -1.359499999999998

Number of H-Donors: 2

Number of H-Acceptors: 0

RingCount: 0

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Carbonic anhydrase I	Ki	13300.0	nM	10.1021/jm1003667
Homo sapiens	Carbonic anhydrase II	Ki	11000.0	nM	10.1021/jm1003667
Homo sapiens	Carbonic anhydrase III	Ki	500.0	nM	10.1021/jm1003667
Homo sapiens	Carbonic anhydrase IV	Ki	52.0	nM	10.1021/jm1003667
Homo sapiens	Carbonic anhydrase IX	Ki	380.0	nM	10.1021/jm1003667
Homo sapiens	Carbonic anhydrase VA	Ki	44.0	nM	10.1021/jm1003667
Homo sapiens	Carbonic anhydrase VB	Ki	540.0	nM	10.1021/jm1003667
Homo sapiens	Carbonic anhydrase VI	Ki	740.0	nM	10.1021/jm1003667
Homo sapiens	Carbonic anhydrase VII	Ki	420.0	nM	10.1021/jm1003667
Homo sapiens	Carbonic anhydrase XII	Ki	450.0	nM	10.1021/jm1003667
Homo sapiens	Carbonic anhydrase XIV	Ki	500.0	nM	10.1021/jm1003667
Homo sapiens	DNA polymerase kappa	Potency	16833.6	nM	None
Mus musculus	Carbonic anhydrase 15	Ki	650.0	nM	10.1021/jm1003667
Mus musculus	Carbonic anhydrase XIII	Ki	630.0	nM	10.1021/jm1003667
Mus musculus	J774	Activity	98.0	%	10.1016/j.bmcl.2009.07.086
Mus musculus	J774	Activity	100.0	%	10.1016/j.bmcl.2009.07.086
Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	nan	None	10.1016/j.bmcl.2009.07.086
Plasmodium falciparum	Plasmodium falciparum	IC50	2000000.0	nM	10.1021/jm9701886
Severe acute respiratory syndrome coronavirus 2	Replicase polyprotein 1ab	Inhibition	15.99	%	10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	19952.62	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	20000.0	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Inhibition	-0.11	%	10.6019/CHEMBL4495565

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT001590	C1=NCCCC1>>NCCCCCN	MNXR97139
AKRT002420	CC(=O)NCCCCCN>>CC(=O)O.NCCCCCN	None
AKRT002421	CC(=O)NCCCCCN>>NCCCCCN	51892
AKRT004624	CC(=O)[CoA].NCCCCCN>>CC(=O)NCCCCCN	enzymemap_31512
AKRT014475	C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.NCCCCCN>>NCCCCCNCCCN	RXN0-5217
AKRT015890	N=C(N)NCCCCCN>>NCCCCCN	enzymemap_78973
AKRT017148	NC(=O)OP(=O)(O)O.NCCCCCN>>NCCCCCNC(N)=O	MNXR130368
AKRT017894	NCCCC=O.NCCCCCN>>NCCCCCNCCCCN	RXN-21437
AKRT017914	NCCCCC(=O)O>>NCCCCCN	MNXR155674
AKRT017948	NCCCCCN.NCCCCCN.NCCCCCN>>O=C1C2CC(CN3CCCCC23)C2CCCCN12	RXN-8688
AKRT017949	NCCCCCN.NCCCCCN.NCCCCCN>>O=C1[C@@H]2C[C@@H](CN3CCCC[C@H]23)[C@@H]2CCCCN12	R09048
AKRT017950	NCCCCCN.NCCCCN>>NCCCCCNCCCCN	RXN-21438
AKRT017951	NCCCCCN.O=C(O)CCC(=O)C(=O)O>>NCCCCC=O	RXN0-7317
AKRT017952	NCCCCCN.O=C(O)CCC(=O)C(=O)O>>N[C@@H](CCC(=O)O)C(=O)O	RXN0-7317
AKRT017953	NCCCCCN.O=C=O>>NCCCC[C@H](N)C(=O)O	R00462
AKRT017954	NCCCCCN>>NCCCCC=O	R06740
AKRT017955	NCCCCCN>>NCCCCCNO	RXN-10995
AKRT017956	NCCCCCNC(N)=O>>NCCCCCN	enzymemap_77605
AKRT018047	NCCCC[C@@H](N)C(=O)O>>NCCCCCN	R12305
AKRT018048	NCCCC[C@@H](N)C(=O)O>>NCCCCCN.O=C=O	None
AKRT018130	NCCCC[C@H](N)C(=O)O>>NCCCCCN	LYSDECARBOX-RXN
AKRT018131	NCCCC[C@H](N)C(=O)O>>NCCCCCN.O=C=O	None
AKRT023411	O=C([CoA])/C=C/c1ccc(O)c(O)c1.NCCCCCN>>NCCCCCNC(=O)/C=C/c1ccc(O)c(O)c1	enzymemap_28795
AKRT023636	O=C1[C@@H]2C[C@H](CN3CCCC[C@@H]23)[C@H]2CCCCN12>>NCCCCCN	MNXR177279