Details of the Drug

General Information of Drug (ID: DM2TWSZ)

Drug Name

AdoC(Dpr)2AlaArg6

Synonyms

CHEMBL611120

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)

1440.6

Topological Polar Surface Area (xlogp)

-11.9

Rotatable Bond Count (rotbonds)

42

Hydrogen Bond Donor Count (hbonddonor)

22

Hydrogen Bond Acceptor Count (hbondacc)

24

Chemical Identifiers

Formula: C58H101N31O13
IUPAC Name: (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2S)-2-[(2R)-2-[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Canonical SMILES: C[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)O)N1CCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)[C@@H]3[C@H]([C@H](C(O3)N4C=NC5=C(N=CN=C54)N)O)O
InChI: InChI=1S/C58H101N31O13/c1-28(87-24-9-17-36(87)50(99)88-25-8-16-35(88)38(90)41-39(91)40(92)51(102-41)89-27-80-37-42(59)78-26-79-43(37)89)44(93)81-29(10-2-18-72-53(60)61)45(94)82-30(11-3-19-73-54(62)63)46(95)83-31(12-4-20-74-55(64)65)47(96)84-32(13-5-21-75-56(66)67)48(97)85-33(14-6-22-76-57(68)69)49(98)86-34(52(100)101)15-7-23-77-58(70)71/h26-36,39-41,51,91-92H,2-25H2,1H3,(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,97)(H,86,98)(H,100,101)(H2,59,78,79)(H4,60,61,72)(H4,62,63,73)(H4,64,65,74)(H4,66,67,75)(H4,68,69,76)(H4,70,71,77)/t28-,29-,30-,31-,32-,33-,34-,35-,36+,39+,40-,41-,51?/m1/s1
InChIKey: MKVGDINXVXQIHD-OALVHANWSA-N

Cross-matching ID

PubChem CID: 46877395
TTD ID: D07MMG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
cAMP protein kinase type II-beta (PRKAR2B)	TTW4Y2M	KAP3_HUMAN	Inhibitor	[1]
cAMP-dependent protein kinase A type I (PRKAR1A)	TTNAHEX	KAP0_HUMAN	Inhibitor	[1]
Casein kinase II alpha (CSNK2A1)	TTER6YH	CSK21_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Casein kinase II alpha (CSNK2A1)	DTT	CSNK2A1	6.82E-04	0.29	2.43

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Adenosine-5'-carboxylic acid peptidyl derivatives as inhibitors of protein kinases. Bioorg Med Chem Lett. 1999 May 17;9(10):1447-52.
2	Inhibitors of protein kinase C. 1. 2,3-Bisarylmaleimides. J Med Chem. 1992 Jan;35(1):177-84.
3	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
4	Liquid-phase synthesis of a pegylated adenosine-oligoarginine conjugate, cell-permeable inhibitor of cAMP-dependent protein kinase. Bioorg Med Chem Lett. 2003 Sep 15;13(18):3035-9.
5	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
6	Synthesis and protein kinase C inhibitory activities of acyclic balanol analogs that are highly selective for protein kinase C over protein kinase A. J Med Chem. 1996 Dec 20;39(26):5215-27.
7	Structural insight into human CK2alpha in complex with the potent inhibitor ellagic acid. Bioorg Med Chem Lett. 2009 Jun 1;19(11):2920-3.
8	4-arylazo-3,5-diamino-1H-pyrazole CDK inhibitors: SAR study, crystal structure in complex with CDK2, selectivity, and cellular effects. J Med Chem. 2006 Nov 2;49(22):6500-9.
9	Structure and Property Based Design of Pyrazolo[1,5-a]pyrimidine Inhibitors of CK2 Kinase with Activity in Vivo. ACS Med Chem Lett. 2013 Jul 3;4(8):800-5.
10	CK2alpha and CK2alpha' subunits differ in their sensitivity to 4,5,6,7-tetrabromo- and 4,5,6,7-tetraiodo-1H-benzimidazole derivatives. Eur J Med Chem. 2012 Jan;47(1):345-50.
11	Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry. J Med Chem. 2005 Sep 8;48(18):5613-38. Address;
12	Biological evaluation of a multi-targeted small molecule inhibitor of tumor-induced angiogenesis. Bioorg Med Chem Lett. 2006 Apr 1;16(7):1950-3.