Details of the Drug

General Information of Drug (ID: DMWY39L)

Drug Name

NSC-651016

Synonyms

CHEMBL262118

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):
3

Molecular Weight

1181

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

10

Hydrogen Bond Donor Count

8

Hydrogen Bond Acceptor Count

17

Chemical Identifiers

Formula: C43H32N10Na4O17S4
IUPAC Name: tetrasodium;4-[[4-[[4-[[5-[[5-[(4,6-disulfonatonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1H-pyrrol-3-yl]carbamoylamino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,7-disulfonate
Canonical SMILES: CN1C=C(C=C1C(=O)NC2=C3C=CC(=CC3=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])NC(=O)C4=CC(=CN4)NC(=O)NC5=CNC(=C5)C(=O)NC6=CN(C(=C6)C(=O)NC7=C8C=CC(=CC8=C(C=C7)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+].[Na+].[Na+]
InChI: InChI=1S/C43H36N10O17S4.4Na/c1-52-19-23(13-35(52)41(56)50-31-7-9-37(73(65,66)67)29-15-25(71(59,60)61)3-5-27(29)31)46-39(54)33-11-21(17-44-33)48-43(58)49-22-12-34(45-18-22)40(55)47-24-14-36(53(2)20-24)42(57)51-32-8-10-38(74(68,69)70)30-16-26(72(62,63)64)4-6-28(30)32;;;;/h3-20,44-45H,1-2H3,(H,46,54)(H,47,55)(H,50,56)(H,51,57)(H2,48,49,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70);;;;/q;4*+1/p-4
InChIKey: QHDNOGPTZQFRDE-UHFFFAOYSA-J

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-C chemokine receptor type 2 (CCR2)	TTFZYTO	CCR2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Inhibition of in vitro and in vivo HIV replication by a distamycin analogue that interferes with chemokine receptor function: a candidate for chemo... J Med Chem. 1998 Jun 18;41(13):2184-93.