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]
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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: CHEBI:92413
CAS Number: 125697-92-9
TTD ID: D0D9TU

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.