Details of the Drug

General Information of Drug (ID: DM38L6U)

Drug Name

[Lys8(Alexa 546) ]PVA

Synonyms

CHEMBL1161979

Indication

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

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1629.7

Logarithm of the Partition Coefficient (xlogp)

-4.1

Rotatable Bond Count (rotbonds)

39

Hydrogen Bond Donor Count (hbonddonor)

18

Hydrogen Bond Acceptor Count (hbondacc)

26

Chemical Identifiers

Formula: C75H88N16O22S2
IUPAC Name: 5-[[(3S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoyl-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-3-carbonyl]-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)benzoic acid
Canonical SMILES: CN([C@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N3CC[C@@H](C3)C(=O)N([C@@H](CCCCN)C(=O)N)C(=O)C4=CC(=C(C=C4)C5=C6C=CC(=N)C(=C6OC7=C5C=CC(=C7S(=O)(=O)O)N)S(=O)(=O)O)C(=O)O)C(=O)CCC8=CC=C(C=C8)O
InChI: InChI=1S/C75H88N16O22S2/c1-89(60(96)29-16-39-12-18-44(92)19-13-39)57(35-41-14-20-45(93)21-15-41)70(101)88-54(34-40-8-3-2-4-9-40)68(99)85-52(27-28-58(79)94)67(98)87-55(37-59(80)95)69(100)86-53(10-7-32-84-75(82)83)73(104)90-33-30-43(38-90)72(103)91(56(66(81)97)11-5-6-31-76)71(102)42-17-22-46(49(36-42)74(105)106)61-47-23-25-50(77)64(114(107,108)109)62(47)113-63-48(61)24-26-51(78)65(63)115(110,111)112/h2-4,8-9,12-15,17-26,36,43,52-57,77,92-93H,5-7,10-11,16,27-35,37-38,76,78H2,1H3,(H2,79,94)(H2,80,95)(H2,81,97)(H,85,99)(H,86,100)(H,87,98)(H,88,101)(H,105,106)(H4,82,83,84)(H,107,108,109)(H,110,111,112)/t43-,52-,53-,54-,55-,56-,57+/m0/s1
InChIKey: JTPJNKPWLHDAAT-RHFIIQKYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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 V1a receptor (V1AR)	DTT	AVPR1A	8.89E-04	-0.12	-0.34

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Toward efficient drug screening by homogeneous assays based on the development of new fluorescent vasopressin and oxytocin receptor ligands. J Med Chem. 2007 Oct 4;50(20):4976-85.