Basic information about inhibitors

IPAD-DB ID	D01353
Name	Gefitinib
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 2 2 H 2 4 C l F N 4 O 3
Molecular Weight	446.9 g/mol
IUPAC Name	N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
InChI	InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
InChIKey	XGALLCVXEZPNRQ-UHFFFAOYSA-N
Canonical SMILES	COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4
PubChem CID	123631
DrugBank Accession Number	DB00317
CAS Registry Number	184475-35-2

Biological activity data

Ki
EC50	80 nM (androgen receptor)
IC50
Inhibition	27% (AR aggregation), 20% (htt aggregation),
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	AR
Effects	Effective at reducing the amount of Htt exon 1-GFP present,
Research Models	In PC-12 cell, in Drosophila,
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	446.9
Hac(Computed by SwissADME)	31
Volume(Computed by ADMETlab 2.0)	425.387
Density(Computed by ADMETlab 2.0)	1.049
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	9
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	24
Flexibility(Computed by ADMETlab 2.0)	0.292
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.477
LogD(Computed by ADMETlab 2.0)	3.465

ADMET properties

logP(Computed by ADMETlab 2.0)	3.822
TPSA(Computed by SwissADME)	68.74
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	8

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.11

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.55