Details of the Drug

General Information of Drug (ID: DMFWE9S)

• Drug Name: Mobocertinib
• Synonyms: 1847461-43-1; TAK-788; TAK788; AP32788; UNII-39HBQ4A67L; 39HBQ4A67L; propan-2-yl 2-[4-{[2-(dimethylamino)ethyl](methyl)amino}-2-methoxy-5-(prop-2-enamido)anilino]-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate; Mobocertinib [INN]; Mobocertinib [USAN]; AP-32788; Mobocertinib (TAK788); Mobocertinib(TAK-788); SCHEMBL17373133; GTPL10468; BDBM368374; BCP31045; EX-A3392; US10227342, Example 10; MFCD32669806; NSC825519; s6813; TAK-788;AP32788; WHO 11183; NSC-825519; example 94 [WO2015195228A1]; HY-135815; CS-0114256; TAK-788;TAK 788; TAK788; AP32788; AP-32788; AP 32788; 5-Pyrimidinecarboxylic acid, 2-((4-((2-(dimethylamino)ethyl)methylamino)-2-methoxy-5-((1-oxo-2-propen-1-yl)amino)phenyl)amino)-4-(1-methyl-1H-indol-3-yl)-, 1-methylethyl ester; C(C=C)(=O)NC=1C(=CC(=C(C=1)NC1=NC=C(C(=N1)C1=CN(C2=CC=CC=C12)C)C(=O)OC(C)C)OC)N(C)CCN(C)C; Isopropyl 2-((5-acrylamido-4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxyphenyl)amino)-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate; Isopropyl 2-(5-acrylamido-4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxyphenylamino)-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate; Propan-2-yl 2-(5-(acryloylamino)-4-((2-(dimethylamino)ethyl)(methyl)amino)-2-methoxyanilino)-4-(1-methyl-1H-indol-3-yl)pyrimidine-5-carboxylate; propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

Indication

Disease Entry	ICD 11	Status	REF
Non-small-cell lung cancer	2C25	Approved	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 585.7
  Logarithm of the Partition Coefficient (xlogp); 4.4
  Rotatable Bond Count (rotbonds); 13
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 9
• ADMET Property:
  Absorption Tmax: The time to maximum plasma concentration (Tmax) is 4 h [2]
  Bioavailability: The bioavailability of drug is 37% [2]
  Clearance: The apparent oral clearance of drug is 138 L/h [2]
  Elimination: Following oral administration of mobocertinib, approximately 76% of the administered dose was recovered in the feces (6% as unchanged parent drug) with only 4% recovered in the urine (1% as unchanged parent drug) [2]
  Half-life: The concentration or amount of drug in body reduced by one-half in 18 hours (mobocertinib), 24 hours (active metabolites AP32960), and 18 hours (active metabolites AP32914) [2]
  Metabolism: The drug is metabolized via the CYP3A enzymes to two active metabolites, AP32960 and AP32914 [2]
  Vd: The volume of distribution (Vd) of drug is 3,509 L [2]
• Chemical Identifiers:
  Formula: C32H39N7O4
  IUPAC Name: propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
  Canonical SMILES: CC(C)OC(=O)C1=CN=C(N=C1C2=CN(C3=CC=CC=C32)C)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC
  InChI: InChI=1S/C32H39N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36)
  InChIKey: AZSRSNUQCUDCGG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 118607832
  CAS Number: 1847461-43-1
  DrugBank ID: DB16390
  TTD ID: DI4HA7

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
EGFR Exon20ins mutant (EGFR Exon20ins)	TT2M7YX	EGFR_HUMAN	Inhibitor	[3]

References

• [1] FDA Approved Drug Products from FDA Official Website. 2023. Application Number: 215310.
• [2] FDA Approved Drug Products: Exkivity (mobocertinib) capsules for oral use
• [3] Mobocertinib (TAK-788): A Targeted Inhibitor of EGFR Exon 20 Insertion Mutants in Non-Small Cell Lung Cancer. Cancer Discov. 2021 Feb 25;candisc.1683.2020.