Details of the Drug

General Information of Drug (ID: DM2LU8M)

• Drug Name: AP1903
• Synonyms: Rimiducid; AP1903; 195514-63-7; UNII-H564L1W5J2; AP 1903; AP-1903; H564L1W5J2; Rimiducid [INN]; Rimiducid [USAN:INN]; CHEMBL269259; SCHEMBL10111062; DTXSID80173226; EX-A1711; AKOS030238859; CS-3162; KB-74710; HY-16046; Z-3163; 2-Piperidinecarboxylic acid, 1-(1-oxo-2-(3,4,5-trimethoxyphenyl)butyl)-, 1,2-ethanediylbis(imino(2-oxo-2,1-ethanediyl)oxy-3,1-phenylene(3-(3,4-dimethoxyphenyl)propylidene)) ester, (2S-(1(R*),2R*(S*(S*(1(R*),2R*)))))-

Indication

Disease Entry	ICD 11	Status	REF
Transplant rejection	NE84	Phase 1/2	[1]

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1411.6
  Logarithm of the Partition Coefficient (xlogp); 11.9
  Rotatable Bond Count (rotbonds); 39
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 20
• Chemical Identifiers:
  Formula: C78H98N4O20
  IUPAC Name: [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[[2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carbonyl]oxypropyl]phenoxy]acetyl]amino]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
  Canonical SMILES: CC[C@@H](C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC3=CC(=C(C=C3)OC)OC)C4=CC(=CC=C4)OCC(=O)NCCNC(=O)COC5=CC=CC(=C5)[C@@H](CCC6=CC(=C(C=C6)OC)OC)OC(=O)[C@@H]7CCCCN7C(=O)[C@@H](CC)C8=CC(=C(C(=C8)OC)OC)OC
  InChI: InChI=1S/C78H98N4O20/c1-13-57(53-43-67(93-7)73(97-11)68(44-53)94-8)75(85)81-37-17-15-25-59(81)77(87)101-61(31-27-49-29-33-63(89-3)65(39-49)91-5)51-21-19-23-55(41-51)99-47-71(83)79-35-36-80-72(84)48-100-56-24-20-22-52(42-56)62(32-28-50-30-34-64(90-4)66(40-50)92-6)102-78(88)60-26-16-18-38-82(60)76(86)58(14-2)54-45-69(95-9)74(98-12)70(46-54)96-10/h19-24,29-30,33-34,39-46,57-62H,13-18,25-28,31-32,35-38,47-48H2,1-12H3,(H,79,83)(H,80,84)/t57-,58-,59-,60-,61+,62+/m0/s1
  InChIKey: GQLCLPLEEOUJQC-ZTQDTCGGSA-N
• Cross-matching ID:
  PubChem CID: 16135625
  CAS Number: 195514-63-7
  TTD ID: D0K8TO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
FK506-binding protein 1A (FKBP1A)	TTMW94E	FKB1A_HUMAN	Modulator	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Transplant rejection
• ICD Disease Classification: NE84

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
FK506-binding protein 1A (FKBP1A)	DTT	FKBP1A	9.70E-01	-0.04	-0.09

References

• [1] ClinicalTrials.gov (NCT01744223) Safety Study of Gene Modified Donor T-cells Following Partially Mismatched Stem Cell Transplant. U.S. National Institutes of Health.
• [2] Using gene transfer to circumvent off-target effects. Gene Ther. 2008 May;15(10):759-64.