Details of the Drug

General Information of Drug (ID: DM0YCPL)

• Drug Name: Bemcentinib
• Synonyms: R428; 1037624-75-1; BGB324; R-428; BGB-324; UNII-0ICW2LX8AS; (S)-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-(7-(pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-1H-1,2,4-triazole-3,5-diamine; CHEMBL3809489; SYN1131; CS-1046; HY-15150; QC-11751; R 428; W-5845; Bemcentinib [USAN]; R428 (BGB324); Bemcentinib (USAN/INN); BemcentinibR428BGB324); SCHEMBL1639904; GTPL10478; BGB 324; DTXSID70673109; 1-(6,7-dihydro-5H-benzo[2,3]cyclohepta[2,4-d]pyridazin-3-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine; AMY16774; BCP21180; C30H34N8; EX-A1720; SYN-1131; BDBM50172079; NSC824183; s2841; WHO 10631; ZINC51951669; AKOS032947237; ACN-037541; DB12411; NSC-824183; SB16614; NCGC00386665-07; 1-(6,7-Dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N~3~-[(7S)-7-(pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]-1H-1,2,4-triazole-3,5-diamine; 1H-1,2,4-Triazole-3,5-diamine, 1-(6,7-dihydro-5H-benzo(6,7)cyclohepta(1,2-C)pyridazin-3-yl)-N3-((7S)-6,7,8,9-tetrahydro-7-(1-pyrrolidinyl)-5H-benzocyclohepten-2-yl)-; AC-28444; AS-16270; KB-80319; D11438; Q27236818; BGB324; BGB-324; BGB 324; R 428; R-428; Bemcentinib; 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazin-3-yl)-N3-(7-(S)-(pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-yl)-1H-1,2,4-triazole-3,5-diamine

Indication

Disease Entry	ICD 11	Status	REF
Myelodysplastic syndrome	2A37	Phase 2	[1]
Non-small-cell lung cancer	2C25.Y	Phase 2	[2]
Triple negative breast cancer	2C60-2C65	Phase 2	[3]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 506.6
  Logarithm of the Partition Coefficient (xlogp); 5.5
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C30H34N8
  IUPAC Name: 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
  Canonical SMILES: C1CCN(C1)[C@H]2CCC3=C(CC2)C=C(C=C3)NC4=NN(C(=N4)N)C5=NN=C6C(=C5)CCCC7=CC=CC=C76
  InChI: InChI=1S/C30H34N8/c31-29-33-30(32-24-13-10-20-11-14-25(15-12-22(20)18-24)37-16-3-4-17-37)36-38(29)27-19-23-8-5-7-21-6-1-2-9-26(21)28(23)35-34-27/h1-2,6,9-10,13,18-19,25H,3-5,7-8,11-12,14-17H2,(H3,31,32,33,36)/t25-/m0/s1
  InChIKey: KXMZDGSRSGHMMK-VWLOTQADSA-N
• Cross-matching ID:
  PubChem CID: 46215462
  CAS Number: 1037624-75-1
  DrugBank ID: DB12411
  TTD ID: D0U8XE
• Repurposed Drugs (RPD): Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tyrosine-protein kinase UFO (AXL)	TTZPY6J	UFO_HUMAN	Inhibitor	[4]

Molecular Expression Atlas of This Drug

• The Studied Disease: Myelodysplastic syndrome
• ICD Disease Classification: 2A37

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Tyrosine-protein kinase UFO (AXL)	DTT	AXL	1.13E-65	-0.53	-2.04

References

• [1] ClinicalTrials.gov (NCT03824080) Evaluating the Efficacy and Safety of Bemcentinib in Patients With Myelodysplastic Syndromes. U.S. National Institutes of Health.
• [2] ClinicalTrials.gov (NCT03184571) Bemcentinib (BGB324) in Combination With Pembrolizumab in Patients With Advanced NSCLC. U.S. National Institutes of Health.
• [3] ClinicalTrials.gov (NCT03184558) Bemcentinib (BGB324) in Combination With Pembrolizumab in Patients With TNBC. U.S. National Institutes of Health.
• [4] AXL Targeting Abrogates Autophagic Flux and Induces Immunogenic Cell Death in Drug-Resistant Cancer Cells. J Thorac Oncol. 2020 Jun;15(6):973-999.