Details of the Drug

General Information of Drug (ID: DM5GFIK)

Drug Name

Icotinib hydrochloride

Synonyms

Conmana; Conmanna; Icotinib; BPI-2009-H

Indication

Disease Entry	ICD 11	Status	REF
Non-small-cell lung cancer	2C25.Y	Registered	[1], [2], [3]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

427.9

Topological Polar Surface Area

Not Available

Rotatable Bond Count

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

ADMET Property

Bioavailability: The bioavailability of drug is 52% [4]
Elimination: The elimination of drug is 90% via faeces and 9% via urine [5]
Half-life: The concentration or amount of drug in body reduced by one-half in 5.5 hours [6]
Metabolism: The drug is metabolized via the hepatic [4]
Vd: The volume of distribution (Vd) of drug is 115.00 +/- 63.26 L [5]

Chemical Identifiers

Formula: C22H22ClN3O4
IUPAC Name: N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine;hydrochloride
Canonical SMILES: C#CC1=CC(=CC=C1)NC2=NC=NC3=CC4=C(C=C32)OCCOCCOCCO4.Cl
InChI: InChI=1S/C22H21N3O4.ClH/c1-2-16-4-3-5-17(12-16)25-22-18-13-20-21(14-19(18)23-15-24-22)29-11-9-27-7-6-26-8-10-28-20;/h1,3-5,12-15H,6-11H2,(H,23,24,25);1H
InChIKey: PNNGXMJMUUJHAV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 44609731
CAS Number: 1204313-51-8
TTD ID: D06WRJ
INTEDE ID: DR0851

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	Antagonist	[7]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)	DE4LYSA	CP3A4_HUMAN	Substrate	[8]
Cytochrome P450 1A2 (CYP1A2)	DEJGDUW	CP1A2_HUMAN	Substrate	[8]
Cytochrome P450 3A5 (CYP3A5)	DEIBDNY	CP3A5_HUMAN	Substrate	[8]

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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

Non-small-cell lung cancer

ICD Disease Classification

2C25.Y

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
Cytochrome P450 1A2 (CYP1A2)	DME	CYP1A2	7.26E-01	-3.16E-02	-1.31E-01
Cytochrome P450 3A5 (CYP3A5)	DME	CYP3A5	2.45E-13	-2.29E+00	-1.44E+00
Cytochrome P450 3A4 (CYP3A4)	DME	CYP3A4	5.04E-04	-9.90E-02	-3.91E-01

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

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