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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:27744
CAS Number: 1071-83-6
UNII: 4632WW1X5A
DrugBank ID: DB04539
TTD ID: D04HMD

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]

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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]
3-phosphoinositide-dependent protein kinase 1 (PDPK1)	OTT09ZVP	PDPK1_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]
Activin receptor type-2B (ACVR2B)	OT209XLA	AVR2B_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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.