Details of the Drug

General Information of Drug (ID: DMCHA27)

Drug Name

Almonertinib

Synonyms

HS-10296; Ameile; 1899921-05-1; Egfr T790M inhibitor HS-10296; N-(5-((4-(1-Cyclopropyl-1H-indol-3-yl)pyrimidin-2-yl)amino)-2-((2-(dimethylamino)ethyl)(methyl)amino)-4-methoxyphenyl)acrylamide; UNII-T4RS462G19; SCHEMBL17683063; GTPL11136; T4RS462G19; EX-A3721; HS 10296 [WHO-DD]; s8817; HS10296; example 26 [WO2016054987A1]; HY-112823; CS-0066162; 2-Propenamide, N-(5-((4-(1-cyclopropyl-1H-indol-3-yl)-2-pyrimidinyl)amino)-2-((2-(dimethylamino)ethyl)methylamino)-4-methoxyphenyl)-; C1(CC1)N1C=C(C2=CC=CC=C12)C1=NC(=NC=C1)NC=1C(=CC(=C(C=1)NC(C=C)=O)N(C)CCN(C)C)OC; N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

525.6

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C30H35N7O2
IUPAC Name: N-[5-[[4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
Canonical SMILES: CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)C3=CN(C4=CC=CC=C43)C5CC5)OC
InChI: InChI=1S/C30H35N7O2/c1-6-29(38)32-24-17-25(28(39-5)18-27(24)36(4)16-15-35(2)3)34-30-31-14-13-23(33-30)22-19-37(20-11-12-20)26-10-8-7-9-21(22)26/h6-10,13-14,17-20H,1,11-12,15-16H2,2-5H3,(H,32,38)(H,31,33,34)
InChIKey: DOEOECWDNSEFDN-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 121280087
CAS Number: 1899921-05-1
DrugBank ID: DB16640
TTD ID: DDH8L6

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]

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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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT04870190) Almonertinib Versus Osimertinib in the Patients With EGFR Mutations in Advanced NSCLC With Brain Metastases (ATTACK). U.S. National Institutes of Health.
2	Safety, Efficacy, and Pharmacokinetics of Almonertinib (HS-10296) in Pretreated Patients With EGFR-Mutated Advanced NSCLC: A Multicenter, Open-label, Phase 1 Trial. J Thorac Oncol. 2020 Dec;15(12):1907-1918.