Details of the Drug

General Information of Drug (ID: DM386JM)

Drug Name
Rec 15/2615
Synonyms
CHEMBL430717; Rec 15/2615; SCHEMBL5789541; GTPL8459; ZINC602525; BDBM50057463; NCGC00370846-01; 2-[4-(6-Isopropyl-2-methoxyphenoxyacetyl)piperazino]-6,7-dimethoxyquinazoline-4-amine; 1-[4-(4-Amino-6,7-dimethoxy-quinazolin-2-yl)-piperazin-1-yl]-2-(2-isopropyl-6-methoxy-phenoxy)-ethanone
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 495.6
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C26H33N5O5
IUPAC Name
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(2-methoxy-6-propan-2-ylphenoxy)ethanone
Canonical SMILES
CC(C)C1=C(C(=CC=C1)OC)OCC(=O)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC
InChI
InChI=1S/C26H33N5O5/c1-16(2)17-7-6-8-20(33-3)24(17)36-15-23(32)30-9-11-31(12-10-30)26-28-19-14-22(35-5)21(34-4)13-18(19)25(27)29-26/h6-8,13-14,16H,9-12,15H2,1-5H3,(H2,27,28,29)
InChIKey
ZZMFJJDBKSYGRM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9891980
ChEBI ID
CHEMBL430717
TTD ID
D06ABL
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor alpha-1B (ADRA1B) TTBRKXS ADA1B_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8459).
2 Pharmacological characterization of the uroselective alpha-1 antagonist Rec 15/2739 (SB 216469): role of the alpha-1L adrenoceptor in tissue selectivity, part II. J Pharmacol Exp Ther. 1997 Jun;281(3):1284-93.