Details of the Drug

General Information of Drug (ID: DM0SCW9)

Drug Name

(1-Benzyl-1H-indol-5-yl)-quinazolin-4-yl-amine

Synonyms

CHEMBL287591; (1-Benzyl-1H-indol-5-yl)-quinazolin-4-yl-amine; SCHEMBL8554934; BDBM50099967

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): 1

Molecular Weight (mw)

350.4

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C23H18N4
IUPAC Name: N-(1-benzylindol-5-yl)quinazolin-4-amine
Canonical SMILES: C1=CC=C(C=C1)CN2C=CC3=C2C=CC(=C3)NC4=NC=NC5=CC=CC=C54
InChI: InChI=1S/C23H18N4/c1-2-6-17(7-3-1)15-27-13-12-18-14-19(10-11-22(18)27)26-23-20-8-4-5-9-21(20)24-16-25-23/h1-14,16H,15H2,(H,24,25,26)
InChIKey: HSEFNFDMTWKPLM-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
ERBB2 messenger RNA (HER2 mRNA)	TTR5TV4	ERBB2_HUMAN	Inhibitor	[1]
Erbb2 tyrosine kinase receptor (HER2)	TT6EO5L	ERBB2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Erbb2 tyrosine kinase receptor (HER2)	DTT	ERBB2	5.67E-03	-1.26	-2.05

Molecular Expression Atlas (MEA)

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References

1	Indazolylamino quinazolines and pyridopyrimidines as inhibitors of the EGFr and C-erbB-2. Bioorg Med Chem Lett. 2001 Jun 4;11(11):1401-5.