Details of the Drug

General Information of Drug (ID: DM24SOL)

Drug Name

MLN1202

Synonyms

UNNCHYARSNZOPF-UHFFFAOYSA-L; RFI-641; UNII-FR2W015BG1; FR2W015BG1; WAY-154641; CHEMBL425633; SCHEMBL20741446; RF-1461

Indication

Disease Entry	ICD 11	Status	REF
Metastatic cancer	2D50-2E2Z	Phase 2	[1]
Multiple sclerosis	8A40	Phase 2	[1]
Respiratory syncytial virus infection	1C80	Terminated	[2]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
4

Molecular Weight

1683.6

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

37

Hydrogen Bond Donor Count

14

Hydrogen Bond Acceptor Count

38

Chemical Identifiers

Formula: C58H60N24Na2O22S6
IUPAC Name: disodium;5-[[4,6-bis[3-[bis(2-amino-2-oxoethyl)sulfamoyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[4-[[4,6-bis[3-[bis(2-amino-2-oxoethyl)sulfamoyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]benzenesulfonate
Canonical SMILES: C1=CC(=CC(=C1)S(=O)(=O)N(CC(=O)N)CC(=O)N)NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)N(CC(=O)N)CC(=O)N)NC7=CC(=CC=C7)S(=O)(=O)N(CC(=O)N)CC(=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-])NC8=CC(=CC=C8)S(=O)(=O)N(CC(=O)N)CC(=O)N.[Na+].[Na+]
InChI: InChI=1S/C58H62N24O22S6.2Na/c59-45(83)23-79(24-46(60)84)105(91,92)37-9-1-5-31(17-37)67-53-73-54(68-32-6-2-10-38(18-32)106(93,94)80(25-47(61)85)26-48(62)86)76-57(75-53)71-35-13-15-41(43(21-35)109(99,100)101)42-16-14-36(22-44(42)110(102,103)104)72-58-77-55(69-33-7-3-11-39(19-33)107(95,96)81(27-49(63)87)28-50(64)88)74-56(78-58)70-34-8-4-12-40(20-34)108(97,98)82(29-51(65)89)30-52(66)90;;/h1-22H,23-30H2,(H2,59,83)(H2,60,84)(H2,61,85)(H2,62,86)(H2,63,87)(H2,64,88)(H2,65,89)(H2,66,90)(H,99,100,101)(H,102,103,104)(H3,67,68,71,73,75,76)(H3,69,70,72,74,77,78);;/q;2*+1/p-2
InChIKey: UNNCHYARSNZOPF-UHFFFAOYSA-L

Cross-matching ID

Repurposed Drugs (RPD)

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	Antagonist	[3]
Measles virus Fusion glycoprotein (MeV F)	TTUPB12	FUS_MEASC	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Metastatic cancer

ICD Disease Classification

2D50-2E2Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
C-C chemokine receptor type 2 (CCR2)	DTT	CCR2	5.26E-01	4.75E-03	0.03

Molecular Expression Atlas (MEA)

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References

1	Emerging drugs for the therapy of primary and post essential thrombocythemia, post polycythemia vera myelofibrosis. Expert Opin Emerg Drugs. 2009 Sep;14(3):471-9.
2	Emerging drugs for respiratory syncytial virus infection. Expert Opin Emerg Drugs. 2009 Jun;14(2):207-17.
3	Emerging drugs for the treatment of chronic obstructive pulmonary disease. Expert Opin Emerg Drugs. 2006 May;11(2):275-91.