Details of the Drug

General Information of Drug (ID: DMH3X06)

Drug Name
LAVENDUSTIN A
Synonyms
Lavendustin A; 125697-92-9; RG14355; UNII-3Y0G32G2RV; CHEMBL103552; 3Y0G32G2RV; C21H19NO6; Lavendustin A, from Streptomyces griseolavendus; Benzoic acid,5-[[(2,5-dihydroxyphenyl)methyl][(2-hydroxyphenyl)methyl]amino]-2-hydroxy-; RG 14355; 5-(((2,5-Dihydroxyphenyl)methyl)((2-hydroxyphenyl)methyl)amino)-2-hydroxybenzoic acid; Benzoic acid, 5-(((2,5-dihydroxyphenyl)methyl)((2-hydroxyphenyl)methyl)amino)-2-hydroxy-; 5-Amino-((N-2,5-dihydroxybenzyl)-N -2-hydroxybenzyl)salicylic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 381.4
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C21H19NO6
IUPAC Name
5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid
Canonical SMILES
C1=CC=C(C(=C1)CN(CC2=C(C=CC(=C2)O)O)C3=CC(=C(C=C3)O)C(=O)O)O
InChI
InChI=1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28)
InChIKey
ULTTYPMRMMDONC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3894
ChEBI ID
CHEMBL103552
CAS Number
125697-92-9
UNII
3Y0G32G2RV
DrugBank ID
DB16768
TTD ID
D0D9TU
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Epidermal growth factor receptor (EGFR) TTGKNB4 EGFR_HUMAN Inhibitor [1]
LCK tyrosine protein kinase (LCK) TT860QF LCK_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Epidermal growth factor receptor (EGFR) DTT EGFR 5.84E-05 0.32 0.55
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel antiproliferative agents derived from lavendustin A. J Med Chem. 1994 Nov 25;37(24):4079-84.
2 Non-amine based analogues of lavendustin A as protein-tyrosine kinase inhibitors. J Med Chem. 1993 Oct 1;36(20):3010-4.