Details of the Drug

General Information of Drug (ID: DM9LH10)

• Drug Name: Vadastuximab talirine
• Synonyms: vadastuximab talirine; Vadastuximab talirine [INN]; Vadastuximab talirine [USAN]; Vadastuximab talirine [WHO-DD]; UNII-T13V17U431; T13V17U431; UNII-X1TW58ZV0U component BNJNAEJASPUJTO-DUOHOMBCSA-N; 1436390-64-5

Indication

Disease Entry	ICD 11	Status	REF
Acute myeloid leukaemia	2A60	Phase 3	[1]
Myelodysplastic syndrome	2A37	Phase 2	[1]

• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 1210.4
  Logarithm of the Partition Coefficient (xlogp); 1.3
  Rotatable Bond Count (rotbonds); 27
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 18
• Chemical Identifiers:
  Formula: C63H71N9O14S
  IUPAC Name: (2R)-3-[(3R)-1-[6-[[(2S)-1-[[(2S)-1-[4-[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-2-aminopropanoic acid
  Canonical SMILES: C[C@@H](C(=O)NC1=CC=C(C=C1)C2=CN3[C@@H](C2)C=NC4=CC(=C(C=C4C3=O)OC)OCCCOC5=C(C=C6C(=C5)N=C[C@@H]7CC(=CN7C6=O)C8=CC=C(C=C8)OC)OC)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN9C(=O)C[C@H](C9=O)SC[C@@H](C(=O)O)N
  InChI: InChI=1S/C63H71N9O14S/c1-35(2)57(69-55(73)11-8-7-9-20-70-56(74)29-54(62(70)79)87-34-47(64)63(80)81)59(76)67-36(3)58(75)68-41-16-12-37(13-17-41)39-23-42-30-65-48-27-52(50(83-5)25-45(48)60(77)71(42)32-39)85-21-10-22-86-53-28-49-46(26-51(53)84-6)61(78)72-33-40(24-43(72)31-66-49)38-14-18-44(82-4)19-15-38/h12-19,25-28,30-33,35-36,42-43,47,54,57H,7-11,20-24,29,34,64H2,1-6H3,(H,67,76)(H,68,75)(H,69,73)(H,80,81)/t36-,42-,43-,47-,54+,57-/m0/s1
  InChIKey: BNJNAEJASPUJTO-DUOHOMBCSA-N
• Cross-matching ID:
  PubChem CID: 122706909
  CAS Number: 1436390-64-5
  UNII: T13V17U431
  DrugBank ID: DB11884
  TTD ID: D0W2BF
• 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
Myeloid cell surface antigen CD33 (CD33)	TTJVYO3	CD33_HUMAN	Antagonist	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Acute myeloid leukaemia
• ICD Disease Classification: 2A60

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Myeloid cell surface antigen CD33 (CD33)	DTT	CD33	5.37E-13	0.58	1.13

References

• [1] Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)