Details of the Drug

General Information of Drug (ID: DM0AFY7)

Drug Name
Glyphosate
Synonyms
glyphosate; 1071-83-6; N-(Phosphonomethyl)glycine; Glyphosphate; Roundup; Glycine, N-(phosphonomethyl)-; N-Phosphonomethyl-glycine; 2-(phosphonomethylamino)acetic acid; Silglif; Pondmaster; Roundup Max; N-Phosphonomethylglycine; N-Phosphomethylglycine; Caswell No. 661A; MON 2139; C3H8NO5P; N-(Phosphonomethyl) Glycine; NSC151063; Glialka; Phosphonomethyliminoacetic acid; Mon 6000; Glyphosate [ANSI:BSI:ISO]; UNII-4632WW1X5A; CCRIS 1587; CP 67573; HSDB 3432; XDDAORKBJWWYJS-UHFFFAOYSA-N; EINECS 213-997-4; 2-((Phosphonomethyl)amino)acetic
Indication
Disease Entry ICD 11 Status REF
Malaria 1F40-1F45 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 169.07
Logarithm of the Partition Coefficient (xlogp) -4.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C3H8NO5P
IUPAC Name
2-(phosphonomethylamino)acetic acid
Canonical SMILES
C(C(=O)O)NCP(=O)(O)O
InChI
InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKey
XDDAORKBJWWYJS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3496
ChEBI ID
CHEMBL95764
CAS Number
1071-83-6
UNII
4632WW1X5A
DrugBank ID
DB04539
TTD ID
D04HMD
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Phosphoshikimate1-carboxyvinyltransferase (Bact aroA) TTB30PF AROA_ECOLI Inhibitor [2]
Plasmodium Enopyruvyl shikimate phosphate synthase (Malaria ESPS) TTVL895 A0A1C3KAW3_PLAMA Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1 (PLCB1) OT9HYT7A PLCB1_HUMAN Gene/Protein Processing [3]
14-3-3 protein beta/alpha OTGBS3RF 1433B_HUMAN Gene/Protein Processing [3]
14-3-3 protein theta OTWG7F3H 1433T_HUMAN Gene/Protein Processing [3]
4-aminobutyrate aminotransferase, mitochondrial (ABAT) OTXAGR7J GABT_HUMAN Post-Translational Modifications [4]
5'-AMP-activated protein kinase catalytic subunit alpha-2 (PRKAA2) OTU1KZPV AAPK2_HUMAN Gene/Protein Processing [3]
5-demethoxyubiquinone hydroxylase, mitochondrial (COQ7) OTSLAEUP COQ7_HUMAN Post-Translational Modifications [4]
Actin, cytoplasmic 1 (ACTB) OT1MCP2F ACTB_HUMAN Gene/Protein Processing [3]
Activin receptor type-1 (ACVR1) OT4JATFE ACVR1_HUMAN Gene/Protein Processing [3]
Acyl-coenzyme A thioesterase THEM4 (THEM4) OTSIZU8Y THEM4_HUMAN Gene/Protein Processing [3]
ADP-ribosylation factor 4 (ARF4) OT3GMDHA ARF4_HUMAN Gene/Protein Processing [5]
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References

1 The apicoplast as an antimalarial drug target. Drug Resist Updat. 2001 Jun;4(3):145-51.
2 Novel molecular targets for antimalarial chemotherapy. Int J Antimicrob Agents. 2007 Jul;30(1):4-10.
3 Glyphosate-based herbicides at low doses affect canonical pathways in estrogen positive and negative breast cancer cell lines. PLoS One. 2019 Jul 11;14(7):e0219610. doi: 10.1371/journal.pone.0219610. eCollection 2019.
4 Association of Glyphosate Exposure with Blood DNA Methylation in a Cross-Sectional Study of Postmenopausal Women. Environ Health Perspect. 2022 Apr;130(4):47001. doi: 10.1289/EHP10174. Epub 2022 Apr 4.
5 Alteration of estrogen-regulated gene expression in human cells induced by the agricultural and horticultural herbicide glyphosate. Hum Exp Toxicol. 2007 Sep;26(9):747-52. doi: 10.1177/0960327107083453.