Details of the Drug

General Information of Drug (ID: DMLKFZC)

Drug Name

CL-387785

Synonyms

cl-387785; 194423-06-8; EKI-785; CL-387785 (EKI-785); CL-387,785; UNII-B4W27J1Z8B; CL-387785(EKI785; WAY-EKI 785); EKB-785; CHEMBL91867; B4W27J1Z8B; N-[4-[(3-Bromophenyl)amino]-6-quinazolinyl]-2-butynamide; N-(4-((3-bromophenyl)amino)quinazolin-6-yl)but-2-ynamide; CHEBI:90180; C18H13BrN4O; N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-ynamide; N-[4-[(3-Bromophenyl)amino]quinazolin-6-yl]but-2-ynamide; N-[4-[(3-bromophenyl)amino]-6-quinazolinyl)-2-butynamide; N-{4-[(3-bromophenyl)amino]-6-quinazolinyl}-2-butynamide

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)

381.2

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C18H13BrN4O
IUPAC Name: N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide
Canonical SMILES: CC#CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br
InChI: InChI=1S/C18H13BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h3,5-11H,1H3,(H,22,24)(H,20,21,23)
InChIKey: BTYYWOYVBXILOJ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 2776
ChEBI ID: CHEBI:90180
CAS Number: 194423-06-8
TTD ID: D00TZD

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	[2]
ERBB2 messenger RNA (HER2 mRNA)	TTR5TV4	ERBB2_HUMAN	Inhibitor	[1]
HER4 messenger RNA (ERBB4 mRNA)	TTWALCO	ERBB4_HUMAN	Inhibitor	[1]

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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	Tyrosine kinase inhibitors. 19. 6-Alkynamides of 4-anilinoquinazolines and 4-anilinopyrido[3,4-d]pyrimidines as irreversible inhibitors of the erbB... J Med Chem. 2006 Feb 23;49(4):1475-85.
2	Computational studies of epidermal growth factor receptor: docking reliability, three-dimensional quantitative structure-activity relationship anal... J Med Chem. 2009 Feb 26;52(4):964-75.