Details of the Drug

General Information of Drug (ID: DMVJNFI)

Drug Name

Spermidine

Synonyms

Spermidin; UNII-U87FK77H25; BRN 1698591; AI3-26636; EINECS 204-689-0; CHEMBL19612; CHEBI:16610; ATHGHQPFGPMSJY-UHFFFAOYSA-N; U87FK77H25; MFCD00008229; Spermidine hydrochloride; NSC528399; 1pot; Aminopropylbutandiamine; N-(4-Aminobutyl)-1,3-diaminopropane; Spectrum_000005; Tocris-0959; ACMC-20ajn3; AC1L1AQB; Spectrum2_000874; Spectrum3_000977; Spectrum4_001101; Spectrum5_001561; Lopac-S-2501; Biomol-NT_000212; bmse000116; bmse000951; bmse000955; Spermidine 0.1 M solution; Lopac0_001047; SCHEMBL15618; BSPBio_002613; KBioGR_001542; KBioSS_000345; 4-04-00-01300 (Beilstein Handbook Reference); DivK1c_001007; SPBio_000947; Spermidine, > =99% (GC); Spermidine, analytical standard; BPBio1_001276; GTPL2390; DTXSID4036645; CTK3J1693; KBio1_001007; KBio2_000345; KBio2_002913; KBio2_005481; KBio3_001833; MolPort-001-761-230; NINDS_001007; HY-B1776; ZINC1532612; BDBM50009353; PA(34); N-(3-Aminopropyl)-4-aminobutylamine; AKOS006222987; CCG-205124; DB03566; MCULE-8096530192; RTR-003757; SDCCGMLS-0066822.P001; IDI1_001007; NCGC00015937-01; NCGC00015937-02; NCGC00015937-03; NCGC00015937-04; NCGC00015937-05; NCGC00024903-01; NCGC00024903-02; NCGC00024903-03; AJ-26792; AN-22947; LS-45643; M923; NCI60_004294; SC-69371; DB-026892; TR-003757; CS-0013804; FT-0629162; ST24048721; ST45025991; C00315; 124S209; SR0

Indication

Disease Entry	ICD 11	Status	REF
Plaque psoriasis	EA90.0	Phase 3	[1]
Rheumatoid arthritis	FA20	Phase 3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

145.25

Logarithm of the Partition Coefficient (xlogp)

-1

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C7H19N3
IUPAC Name: N'-(3-aminopropyl)butane-1,4-diamine
Canonical SMILES: C(CCNCCCN)CN
InChI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2
InChIKey: ATHGHQPFGPMSJY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1102
ChEBI ID: CHEBI:16610
CAS Number: 124-20-9
DrugBank ID: DB03566
TTD ID: D08BXT
VARIDT ID: DR01250
INTEDE ID: DR1504

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cytoplasmic thioredoxin reductase (TXNRD1)	TTR7UJ3	TRXR1_HUMAN	Inhibitor	[2]

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Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
MFS-type transporter SLC18B1 (SLC18B1)	DTOFXP5	S18B1_HUMAN	Substrate	[3]
Organic cation transporter 1 (SLC22A1)	DTT79CX	S22A1_HUMAN	Substrate	[4]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Putrescine acetyltransferase (SSAT1)_{Main DME}	DEMWO83	SAT1_HUMAN	Substrate	[5]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Beta-1 adrenergic receptor (ADRB1)	OTQBWN4U	ADRB1_HUMAN	Protein Interaction/Cellular Processes	[6]
Beta-2 adrenergic receptor (ADRB2)	OTSDOX4Q	ADRB2_HUMAN	Protein Interaction/Cellular Processes	[6]
Sodium/potassium-transporting ATPase subunit gamma (FXYD2)	OT97BX21	ATNG_HUMAN	Regulation of Drug Effects	[7]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3	Identification of a mammalian vesicular polyamine transporter. Sci Rep. 2014 Oct 30;4:6836.
4	Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions. Pharm Res. 2013 Apr;30(4):996-1007.
5	The use of novel C-methylated spermidine derivatives to investigate the regulation of polyamine metabolism. J Med Chem. 2011 Jul 14;54(13):4611-8.
6	Functional effects of polyamines via activation of human 1- and 2-adrenoceptors stably expressed in CHO cells. Pharmacol Rep. 2010 Jul-Aug;62(4):696-706. doi: 10.1016/s1734-1140(10)70327-3.
7	Heterologous expression of the Na(+),K(+)-ATPase gamma subunit in Xenopus oocytes induces an endogenous, voltage-gated large diameter pore. J Physiol. 2001 Sep 1;535(Pt 2):407-17.