Details of the Drug

General Information of Drug (ID: DMRC7PI)

• Drug Name: SGN-CD33A

Indication

Disease Entry	ICD 11	Status	REF
Acute myeloid leukaemia	2A60	Phase 1/2	[1]

• Drug Type: Antibody
• #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
  TTD ID: D01KKI

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	Not Available	[2]

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)
• [2] SGN-CD33A: a novel CD33-targeting antibody-drug conjugate using a pyrrolobenzodiazepine dimer is active in models of drug-resistant AML. Blood. 2013 Aug 22;122(8):1455-63.