Details of the Drug

General Information of Drug (ID: DMLU27Y)

Drug Name
N,N,N-Triisobutyl-pyrimidine-2,4,6-triamine
Synonyms CHEMBL494706; N,N,N-Triisobutyl-pyrimidine-2,4,6-triamine; BDBM50253380
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 293.45
Topological Polar Surface Area (xlogp) 5.1
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C16H31N5
IUPAC Name
2-N,4-N,6-N-tris(2-methylpropyl)pyrimidine-2,4,6-triamine
Canonical SMILES
CC(C)CNC1=CC(=NC(=N1)NCC(C)C)NCC(C)C
InChI
InChI=1S/C16H31N5/c1-11(2)8-17-14-7-15(18-9-12(3)4)21-16(20-14)19-10-13(5)6/h7,11-13H,8-10H2,1-6H3,(H3,17,18,19,20,21)
InChIKey
HVZSNANIMUMCPH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25128814
TTD ID
D07HBQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor (ESR) TTZAYWL ESR1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Blocking estrogen signaling after the hormone: pyrimidine-core inhibitors of estrogen receptor-coactivator binding. J Med Chem. 2008 Oct 23;51(20):6512-30.
2 Modulators of vascular sex hormone receptors and their effects in estrogen-deficiency states associated with menopause. Recent Pat Cardiovasc Drug Discov. 2008 Nov;3(3):165-86.
3 Reprint of Are all estrogens the same Maturitas. 2008 Sep-Oct;61(1-2):195-201.
4 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
5 17alpha-Ethinylestradiol hinders nucleotide excision repair in zebrafish liver cells. Aquat Toxicol. 2009 Dec 13;95(4):273-8.
6 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. (Target id: 620).
7 Clinical pipeline report, company report or official report of Shionogi (2011).
8 Effect of selective estrogen receptor modulators on cell proliferation and estrogen receptor activities in normal human prostate stromal and epithe... Prostate Cancer Prostatic Dis. 2009;12(4):375-81.