Details of the Drug

General Information of Drug (ID: DME2PKB)

Drug Name

D[Lys8(5/6-Flu)]VT

Indication

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

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1323.5

Logarithm of the Partition Coefficient (xlogp)

0

Rotatable Bond Count (rotbonds)

19

Hydrogen Bond Donor Count (hbonddonor)

14

Hydrogen Bond Acceptor Count (hbondacc)

20

Chemical Identifiers

Formula: C62H74N12O17S2
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-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](CSSCCC(=O)N[C@H](C(=O)N1)C2=CC=C(C=C2)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/C62H74N12O17S2/c1-3-31(2)51-58(86)69-42(19-20-48(64)78)55(83)70-43(28-49(65)79)56(84)71-44(29-93-92-24-21-50(80)72-52(59(87)73-51)32-9-12-34(75)13-10-32)60(88)74-23-6-8-45(74)57(85)68-41(54(82)67-30-63)7-4-5-22-66-53(81)33-11-16-37-40(25-33)62(91-61(37)89)38-17-14-35(76)26-46(38)90-47-27-36(77)15-18-39(47)62/h9-18,25-27,31,41-45,51-52,75-77H,3-8,19-24,28-30,63H2,1-2H3,(H2,64,78)(H2,65,79)(H,66,81)(H,67,82)(H,68,85)(H,69,86)(H,70,83)(H,71,84)(H,72,80)(H,73,87)/t31?,41-,42+,43+,44+,45+,51+,52-/m0/s1
InChIKey: OXFDSXJSRLFTMF-NRQFMKBZSA-N

Cross-matching ID

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]

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Molecular Interaction Atlas (MIA)

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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

Molecular Expression Atlas (MEA)

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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.