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name Structure Reference Source Properties Activities Metabolism

N,N'-Bis(3-aminopropyl)-1,4-butanediamine; N1-Ac 

AlkaPlorer ID: AK009197

Synonym: N-Acetylspermine, Monoacetylspermine 

IUPAC Name: 3-acetamidopropyl-[4-(3-azaniumylpropylazaniumyl)butyl]azanium

Structure

SMILES: CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]

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InChI: InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/p+3

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InChIKey: GUNURVWAJRRUAV-UHFFFAOYSA-Q

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Reference

PubChem CID: 25201943

CAS: 25593-72-0

SuperNatural Ⅲ: SN0115695

NPASS: NPC319116

COCONUT: CNP0347342

Properties Information

Molecule Weight: 247.40699999999995

TPSA？: 89.96000000000001

MolLogP？: -2.948399999999996

Number of H-Donors: 4

Number of H-Acceptors: 1

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Diamine acetyltransferase 2 Drug metabolism nan None 10.1124/dmd.112.047274
Homo sapiens MDA-MB-231 EC50 1000000.0 nM 10.1016/s0960-894x(01)00659-x
Homo sapiens Spermidine/spermine N(1)-acetyltransferase 1 Drug metabolism nan None 10.1124/dmd.112.047274
Mus musculus L1210 Activity 24.0 % 10.1021/jm0302694
Mus musculus L1210 Activity 71.0 % 10.1021/jm0302694
Mus musculus L1210 Activity 111.0 % 10.1021/jm0302694
Mus musculus L1210 IC50 100000.0 nM 10.1021/jm0302694
Mus musculus Ornithine decarboxylase Activity 25.0 % 10.1021/jm0302694
Mus musculus S-adenosylmethionine decarboxylase 1 Activity 86.0 % 10.1021/jm0302694
Mus musculus Spermidine/spermine N(1)-acetyltransferase 1 Activity 180.0 % 10.1021/jm0302694
None Molecular identity unknown Ki 180.0 nM 10.1016/s0960-894x(01)00659-x
None Unchecked Activity 706.0 nmol/min 10.1128/aac.00267-08
None Unchecked Activity 1536.3 nmol/min 10.1128/aac.00267-08
None Unchecked Activity 2447.5 nmol/min 10.1128/aac.00267-08
None Unchecked Activity 2809.0 nmol/min 10.1128/aac.00267-08
None Unchecked Activity 3037.0 nmol/min 10.1128/aac.00267-08
None Unchecked Ki 10000.0 nM 10.1021/jm0302694
None Unchecked Km 15000.0 nM 10.1128/aac.00267-08
None Unchecked Km 30000.0 nM 10.1128/aac.00267-08
None Unchecked Vmax 10.0 microM/min 10.1128/aac.00267-08
None Unchecked Vmax 17.5 microM/min 10.1128/aac.00267-08

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT002456 CC(=O)NCCCNCCCCNCCCN.CC(=O)[CoA]>>CC(=O)NCCCNCCCCNCCCNC(C)=O MNXR103503
AKRT002457 CC(=O)NCCCNCCCCNCCCN>>CC(=O)NCCC=O RXN-9940
AKRT002458 CC(=O)NCCCNCCCCNCCCN>>CC(=O)NCCC=O.NCCCCNCCCN None
AKRT002459 CC(=O)NCCCNCCCCNCCCN>>CC(=O)NCCCNCCCC=O RXN-10465
AKRT002460 CC(=O)NCCCNCCCCNCCCN>>CC(=O)NCCCNCCCCN POLYAMINE-OXIDASE-RXN
AKRT002461 CC(=O)NCCCNCCCCNCCCN>>CC(=O)O 51896
AKRT002462 CC(=O)NCCCNCCCCNCCCN>>CC(=O)O.NCCCNCCCCNCCCN None
AKRT002463 CC(=O)NCCCNCCCCNCCCN>>NCCC=O enzymemap_23368
AKRT002464 CC(=O)NCCCNCCCCNCCCN>>NCCCCNCCCN RXN-9940
AKRT002465 CC(=O)NCCCNCCCCNCCCN>>NCCCNCCCCNCCCN 51896
AKRT004404 CC(=O)[32S].NCCCNCCCCNCCCN>>CC(=O)NCCCNCCCCNCCCN None
AKRT004492 CC(=O)[CoA].CC(=O)NCCCNCCCCNCCCN>>CC(=O)NCCCNCCCCNCCCNC(C)=O enzymemap_31486
AKRT004632 CC(=O)[CoA].NCCCNCCCCNCCCN>>CC(=O)NCCCNCCCCNCCCN RXN-9939