Details of the Drug

General Information of Drug (ID: DMBHIAK)

Drug Name

PD-174265

Synonyms

pd 174265; 4-aminoquinazoline, 2a; PD-174265; CHEMBL188762; 4-[(3-Bromophenyl)amino]-6-propionylamidoquinazoline; N-{4-[(3-Bromophenyl)amino]quinazolin-6-Yl}propanamide; 3lok; 2hwp; AC1L1IS1; BMC163482 Compound 3; GTPL6017; SCHEMBL2944459; BDBM31826; WUPUZEMRHDROEO-UHFFFAOYSA-N; MolPort-044-561-456; HMS3229I05; ZINC1488953; IN1163; HSCI1_000122; CCG-206770; ACM216163530; N-[4-(3-bromoanilino)quinazolin-6-yl]propanamide; J-014179; N-(4-(3-bromophenylamino)quinazolin-6-yl)propionamide

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)

371.2

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H15BrN4O
IUPAC Name: N-[4-(3-bromoanilino)quinazolin-6-yl]propanamide
Canonical SMILES: CCC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br
InChI: InChI=1S/C17H15BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h3-10H,2H2,1H3,(H,21,23)(H,19,20,22)
InChIKey: WUPUZEMRHDROEO-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4709
TTD ID: D03XDN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Proto-oncogene c-Src (SRC)	TT6PKBN	SRC_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Proto-oncogene c-Src (SRC)	DTT	SRC	6.45E-01	-0.08	-0.58
Proto-oncogene c-Src (SRC)	DTT	SRC	2.08E-03	-0.52	-1.62

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6017).
2	Hybrid compound design to overcome the gatekeeper T338M mutation in cSrc. J Med Chem. 2009 Jul 9;52(13):3915-26.