Details of the Drug

General Information of Drug (ID: DM81B4W)

Drug Name

[HO1][Thr4,Orn8(5/6C-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)

1298.4

Logarithm of the Partition Coefficient (xlogp)

0.2

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

15

Hydrogen Bond Acceptor Count (hbondacc)

21

Chemical Identifiers

Formula: C60H71N11O18S2
IUPAC Name: (2R)-N-[(2S)-1-(aminomethylamino)-5-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxopentan-2-yl]-1-[(4S,7R,10R,13R,16S)-7-(2-amino-2-oxoethyl)-13-butan-2-yl-19-hydroxy-10-(1-hydroxyethyl)-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](CCCNC(=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)C(C)O
InChI: InChI=1S/C60H71N11O18S2/c1-4-28(2)47-55(83)69-48(29(3)72)56(84)66-40(24-46(62)77)52(80)67-41(25-90-91-26-43(76)54(82)70-49(57(85)68-47)30-9-12-32(73)13-10-30)58(86)71-20-6-8-42(71)53(81)65-39(51(79)64-27-61)7-5-19-63-50(78)31-11-16-35-38(21-31)60(89-59(35)87)36-17-14-33(74)22-44(36)88-45-23-34(75)15-18-37(45)60/h9-18,21-23,28-29,39-43,47-49,72-76H,4-8,19-20,24-27,61H2,1-3H3,(H2,62,77)(H,63,78)(H,64,79)(H,65,81)(H,66,84)(H,67,80)(H,68,85)(H,69,83)(H,70,82)/t28?,29?,39-,40+,41+,42+,43?,47+,48+,49-/m0/s1
InChIKey: QZZVYFFNKFRZQH-NYIBOZPTSA-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.