Details of the Drug

General Information of Drug (ID: DM2QBDS)

• Drug Name: Disitertide
• Synonyms: NAFB-001; Disitertide cream (skin disorders), Digna

Indication

Disease Entry	ICD 11	Status	REF
Macular degeneration	9B78.3	Phase 2	[1]

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1580.8
  Logarithm of the Partition Coefficient (xlogp); -5.6
  Rotatable Bond Count (rotbonds); 51
  Hydrogen Bond Donor Count (hbonddonor); 22
  Hydrogen Bond Acceptor Count (hbondacc); 25
• Chemical Identifiers:
  Formula: C68H109N17O22S2
  IUPAC Name: (2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
  Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)N
  InChI: InChI=1S/C68H109N17O22S2/c1-12-32(5)53(85-67(105)54(33(6)13-2)84-64(102)48(30-87)82-56(94)35(8)74-61(99)45(27-51(91)92)79-62(100)43(24-31(3)4)78-63(101)47(29-86)83-65(103)52(71)36(9)88)66(104)80-44(25-37-28-72-39-17-15-14-16-38(37)39)60(98)73-34(7)55(93)75-41(20-22-108-10)58(96)77-42(21-23-109-11)59(97)76-40(18-19-49(69)89)57(95)81-46(68(106)107)26-50(70)90/h14-17,28,31-36,40-48,52-54,72,86-88H,12-13,18-27,29-30,71H2,1-11H3,(H2,69,89)(H2,70,90)(H,73,98)(H,74,99)(H,75,93)(H,76,97)(H,77,96)(H,78,101)(H,79,100)(H,80,104)(H,81,95)(H,82,94)(H,83,103)(H,84,102)(H,85,105)(H,91,92)(H,106,107)/t32-,33-,34-,35-,36+,40-,41-,42-,43-,44-,45-,46-,47-,48-,52-,53-,54-/m0/s1
  InChIKey: IUYPEUHIWDMJLM-SWHDLQTQSA-N
• Cross-matching ID:
  PubChem CID: 9833838
  CAS Number: 272105-42-7
  DrugBank ID: DB12953
  TTD ID: D0C4WC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Transforming growth factor beta 1 (TGFB1)	TTR9XHZ	TGFB1_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Macular degeneration
• ICD Disease Classification: 9B78.3

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Transforming growth factor beta 1 (TGFB1)	DTT	TGFB1	5.95E-09	1.68	7.81

References

• [1] Perspectives of TGF-beta inhibition in pancreatic and hepatocellular carcinomas. Oncotarget. 2014 January; 5(1): 78-94.