Details of the Drug

General Information of Drug (ID: DMLZNK6)

• Drug Name: [HO1][Lys8(5/6C-Flu)]VT

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 1339.5
  Logarithm of the Partition Coefficient (xlogp); -0.5
  Rotatable Bond Count (rotbonds); 19
  Hydrogen Bond Donor Count (hbonddonor); 15
  Hydrogen Bond Acceptor Count (hbondacc); 21
• Chemical Identifiers:
  Formula: C62H74N12O18S2
  IUPAC Name: (2R)-N-[(2S)-1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]-1-[(4S,7R,10R,13R,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-butan-2-yl-19-hydroxy-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
  Canonical SMILES: CCC(C)[C@@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CSSCC(C(=O)N[C@H](C(=O)N1)C2=CC=C(C=C2)O)O)C(=O)N3CCC[C@@H]3C(=O)N[C@@H](CCCCNC(=O)C4=CC5=C(C=C4)C(=O)OC56C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)C(=O)NCN)CC(=O)N)CCC(=O)N
  InChI: InChI=1S/C62H74N12O18S2/c1-3-30(2)50-58(87)69-41(19-20-48(64)79)54(83)70-42(26-49(65)80)55(84)71-43(27-93-94-28-45(78)57(86)73-51(59(88)72-50)31-9-12-33(75)13-10-31)60(89)74-22-6-8-44(74)56(85)68-40(53(82)67-29-63)7-4-5-21-66-52(81)32-11-16-36-39(23-32)62(92-61(36)90)37-17-14-34(76)24-46(37)91-47-25-35(77)15-18-38(47)62/h9-18,23-25,30,40-45,50-51,75-78H,3-8,19-22,26-29,63H2,1-2H3,(H2,64,79)(H2,65,80)(H,66,81)(H,67,82)(H,68,85)(H,69,87)(H,70,83)(H,71,84)(H,72,88)(H,73,86)/t30?,40-,41+,42+,43+,44+,45?,50+,51-/m0/s1
  InChIKey: UHOYWVNHWOKOQC-USAPJFQBSA-N
• Cross-matching ID:
  PubChem CID: 44320996
  TTD ID: D0K0JJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Oxytocin receptor (OTR)	TTSCIUP	OXYR_HUMAN	Inhibitor	[1]
Vasopressin V1a receptor (V1AR)	TT4TFGN	V1AR_HUMAN	Inhibitor	[1]
Vasopressin V1b receptor (V1BR)	TTL9MHW	V1BR_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Vasopressin V1b receptor (V1BR)	DTT	AVPR1B	5.14E-01	-0.03	-0.15

References

• [1] Synthesis and characterization of fluorescent antagonists and agonists for human oxytocin and vasopressin V(1)(a) receptors. J Med Chem. 2002 Jun 6;45(12):2579-88.