Details of the Drug

General Information of Drug (ID: DM2L83Y)

Drug Name
AGGGWZCOULSEER-PYUWXLGESA-N
Synonyms
CHEMBL1922121; SCHEMBL3858001; AGGGWZCOULSEER-PYUWXLGESA-N; BDBM50358222; (3RS,4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2-methyl-hexan-3-ol; US8846696, (3RS,4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2-methyl-hexan-3-ol; (3RS, 4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2-methyl-hexan-3-ol
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 397.5
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C21H31N7O
IUPAC Name
(4R)-2-methyl-4-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]hexan-3-ol
Canonical SMILES
CC[C@H](C(C(C)C)O)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CN=CC=C3
InChI
InChI=1S/C21H31N7O/c1-6-16(18(29)13(2)3)25-21-26-19(23-11-15-8-7-9-22-10-15)17-20(27-21)28(12-24-17)14(4)5/h7-10,12-14,16,18,29H,6,11H2,1-5H3,(H2,23,25,26,27)/t16-,18?/m1/s1
InChIKey
AGGGWZCOULSEER-PYUWXLGESA-N
Cross-matching ID
PubChem CID
12111411
ChEBI ID
CHEMBL1922121
TTD ID
D0B6VY
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PRKACA messenger RNA (PRKACA mRNA) TT5U49F KAPCA_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Purine derivatives. US8846696.