Details of the Drug

General Information of Drug (ID: DMZYJHV)

Drug Name
AdcAhxArg4Lys(biotin)-PEG-OMe
Synonyms CHEMBL413173
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) 1474.7
Logarithm of the Partition Coefficient (xlogp) -7.4
Rotatable Bond Count (rotbonds) 50
Hydrogen Bond Donor Count (hbonddonor) 21
Hydrogen Bond Acceptor Count (hbondacc) 23
Chemical Identifiers
Formula
C61H107N27O14S
IUPAC Name
(2S,3S,4R,5R)-N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-(2-methoxyethoxy)ethylamino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide
Canonical SMILES
COCCOCCNC(=O)C(CCCCNC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O
InChI
InChI=1S/C61H107N27O14S/c1-100-29-30-101-28-27-73-50(93)34(13-6-8-21-71-41(89)19-5-4-18-40-43-39(31-103-40)86-61(99)87-43)82-52(95)36(15-10-24-75-58(65)66)84-54(97)38(17-12-26-77-60(69)70)85-53(96)37(16-11-25-76-59(67)68)83-51(94)35(14-9-23-74-57(63)64)81-42(90)20-3-2-7-22-72-55(98)47-45(91)46(92)56(102-47)88-33-80-44-48(62)78-32-79-49(44)88/h32-40,43,45-47,56,91-92H,2-31H2,1H3,(H,71,89)(H,72,98)(H,73,93)(H,81,90)(H,82,95)(H,83,94)(H,84,97)(H,85,96)(H2,62,78,79)(H4,63,64,74)(H4,65,66,75)(H4,67,68,76)(H4,69,70,77)(H2,86,87,99)/t34?,35-,36-,37-,38-,39-,40-,43-,45-,46+,47-,56+/m0/s1
InChIKey
HKRIJYTUBFTJDB-GQHJETKOSA-N
Cross-matching ID
PubChem CID
44387501
TTD ID
D03GNM

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 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.