Details of the Drug

General Information of Drug (ID: DMSJ2I6)

Drug Name
Beta-aminopropionitrile
Synonyms
3-aminopropionitrile; 3-Aminopropanenitrile; 151-18-8; 2-Cyanoethylamine; Aminopropionitrile; BETA-AMINOPROPIONITRILE; Propanenitrile, 3-amino-; BAPN; 3-Aminopropiononitrile; beta-Cyanoethylamine; beta-Alaninenitrile; Propionitrile, 3-amino-; beta-Aminoethyl cyanide; beta-Alaminenitrile; UNII-38D5LJ4KH2; NSC 40641; 3-amino-propionitrile; beta-Alaninenitrile; CHEBI:27413; beta-Cyanoethylamine; beta-Aminopropionitrile; H2NCH2CH2CN; MFCD00014820; 38D5LJ4KH2; CHEMBL1618272; 3-Aminopropionitrile, 98%, stabilized; 3-Aminopropionitrile; Aminopropionitrile; BAPN; N-(2-Cyanoethyl)amine; NSC 40641; HSDB 2897; EINECS 205-786-0; BRN 1698848; cyanoethylamine; aminoethylcyanide; b-Alaminenitrile; b-Alaninenitrile; CCRIS 8134; b-Cyanoethylamine; 3-Aminopropanitrile; EINECS 268-598-8; b-Aminoethyl cyanide; 3-aminopropanonitrile; Propanenitrile, 3-amino-, N-C11-13-isoalkyl derivs.; n-(2-cyanoethyl)amine; PubChem19134; beta-amino propionitrile; beta-amino-propionitrile; (C12-C18)Alkyl alkoxyethyleneaminonitrile; Lopac-A-3134; beta-Aminoethyl cyanide; (C11-C13)Branched alkyl aminoethylenenitrile; WLN: Z2CN; ACMC-1B8B9; Lopac0_000055; 68130-65-4; 68130-66-5; C(#N)CC[N]; DTXSID6048418; AGSPXMVUFBBBMO-UHFFFAOYSA-; 3-amino-propionitrile, AldrichCPR; SODIUMBITARTRATE,MONOHYDRATE; CS-D1507; HY-Y1750; NSC40641; STR02529; ZINC1530259; ANW-43145; BBL101609; BDBM50232678; NSC-40641; Propanenitrile, 3-amino-, N-(3-(C12-18-alkyloxy)propyl) derivs.; STL555405; AKOS000121388; NCGC00015048-01; NCGC00015048-02; NCGC00015048-03; NCGC00015048-05; NCGC00162054-01; 3-Aminopropionitrile stabilized with K2CO3; A0408; FT-0615060; C05670; 97104-EP2298731A1; 97104-EP2305660A1; Q3614347; W-109080
Indication
Disease Entry ICD 11 Status REF
Cardiac arrest MC82 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 70.09
Logarithm of the Partition Coefficient (xlogp) -1
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C3H6N2
IUPAC Name
3-aminopropanenitrile
Canonical SMILES
C(CN)C#N
InChI
InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2
InChIKey
AGSPXMVUFBBBMO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1647
ChEBI ID
CHEBI:27413
CAS Number
151-18-8
TTD ID
D7ZXE5

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Lysyl oxidase homolog 2 (LOXL2) TTFSUHX LOXL2_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Apoptosis regulator Bcl-2 (BCL2) OT9DVHC0 BCL2_HUMAN Gene/Protein Processing [3]
Matrix metalloproteinase-14 (MMP14) OT9C197Z MMP14_HUMAN Gene/Protein Processing [4]
Proliferating cell nuclear antigen (PCNA) OTHZ1RIA PCNA_HUMAN Gene/Protein Processing [3]
Protein-lysine 6-oxidase (LOX) OT1C2HIU LYOX_HUMAN Gene/Protein Processing [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Drugs and Targets in Fibrosis. Front Pharmacol. 2017 Nov 23;8:855.
2 Wnt signaling and Loxl2 promote aggressive osteosarcoma. Cell Res. 2020 Oct;30(10):885-901.
3 Upregulated copper transporters in hypoxia-induced pulmonary hypertension. PLoS One. 2014 Mar 10;9(3):e90544. doi: 10.1371/journal.pone.0090544. eCollection 2014.
4 MCF-7 cells expressing nuclear associated lysyl oxidase-like 2 (LOXL2) exhibit an epithelial-to-mesenchymal transition (EMT) phenotype and are highly invasive in vitro. J Biol Chem. 2013 Oct 18;288(42):30000-30008. doi: 10.1074/jbc.C113.502310. Epub 2013 Sep 6.
5 Abnormal deposition of collagen around hepatocytes in Wilson's disease is associated with hepatocyte specific expression of lysyl oxidase and lysyl oxidase like protein-2. J Hepatol. 2005 Sep;43(3):499-507. doi: 10.1016/j.jhep.2005.02.052.