Details of the Drug

General Information of Drug (ID: DM7EVUF)

• Drug Name: Asciminib
• Synonyms: ABL-001; 1492952-76-7; Asciminib free base; ABL001-NX; UNII-L1F3R18W77; L1F3R18W77; NVP-ABL001; (R)-N-(4-(Chlorodifluoromethoxy)phenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-(1H-pyrazol-5-yl)nicotinamide; 1492952-76-7 (free base); N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide; Asciminib [USAN]; Asciminib (ABL001); Asciminib (USAN/INN); GTPL8962; CHEMBL4208229; SCHEMBL15388306; TQP0925; EX-A3030; BDBM50459091; NSC789925; s8555; ZINC150275965; CCG-269232; CS-7655; DB12597; NSC-789925; SB18878; BS-15538; HY-104010; D11403; Q27074535; (R)-N-(4-(Chloro difluoromethoxy)phenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-(1H-pyrazol-5-yl)nicotinamide; AY7

Indication

Disease Entry	ICD 11	Status	REF
Chronic myeloid leukaemia	2A20	Approved	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 449.8
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 8
• ADMET Property:
  Absorption AUC: The area under the plot of plasma concentration (AUC) of drug is 15112 mcgh/L [2]
  Absorption Cmax: The maximum plasma concentration (Cmax) of drug is 1781 mcg/L [2]
  Absorption Tmax: The time to maximum plasma concentration (Tmax) is 2.5 h [2]
  Clearance: The clearance of drug is 6.7 L/h [2]
  Elimination: Following oral administration, approximately 80% and 11% of an asciminib dose was recovered in the feces and urine, respectively [2]
  Half-life: The concentration or amount of drug in body reduced by one-half in 5.5 hours [2]
  Metabolism: The drug is metabolized via the CYP3A4 [2]
  Vd: The volume of distribution (Vd) of drug is 151 L [2]
• Chemical Identifiers:
  Formula: C20H18ClF2N5O3
  IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
  Canonical SMILES: C1CN(C[C@@H]1O)C2=C(C=C(C=N2)C(=O)NC3=CC=C(C=C3)OC(F)(F)Cl)C4=CC=NN4
  InChI: InChI=1S/C20H18ClF2N5O3/c21-20(22,23)31-15-3-1-13(2-4-15)26-19(30)12-9-16(17-5-7-25-27-17)18(24-10-12)28-8-6-14(29)11-28/h1-5,7,9-10,14,29H,6,8,11H2,(H,25,27)(H,26,30)/t14-/m1/s1
  InChIKey: VOVZXURTCKPRDQ-CQSZACIVSA-N
• Cross-matching ID:
  PubChem CID: 72165228
  CAS Number: 1492952-76-7
  DrugBank ID: DB12597
  TTD ID: DSHT18

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fusion protein Bcr-Abl (Bcr-Abl)	TTS7G69	BCR_HUMAN-ABL1_HUMAN	Inhibitor	[3]

References

• [1] FDA Approved Drug Products from FDA Official Website. 2022. Application Number: 215358.
• [2] FDA Approved Drug Products: Scemblix (asciminib) tablets for oral use
• [3] Asciminib in Chronic Myeloid Leukemia after ABL Kinase Inhibitor Failure. N Engl J Med. 2019 Dec 12;381(24):2315-2326.