General Information of Drug (ID: DMP35VS)

Drug Name
SGC0946
Synonyms
SGC0946; 1561178-17-3; SGC 0946; CHEMBL3087498; SGC-0946; 5-Bromo-7-{5-[(3-{[(4-Tert-Butylphenyl)carbamoyl]amino}propyl)(Propan-2-Yl)amino]-5-Deoxy-Beta-D-Ribofuranosyl}-7h-Pyrrolo[2,3-D]pyrimidin-4-Amine; 1-(3-((((2R,3S,4R,5R)-5-(4-Amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea; MLS006011035; C28H40BrN7O4; GTPL7020; SCHEMBL17433345; AOB3554; EX-A321; MolPort-028-720-498; ZINC97956664; s7079; BDBM50443016; 2714AH; AKOS024458211
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): 1 Molecular Weight (mw) 618.6
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C28H40BrN7O4
IUPAC Name
1-[3-[[(2R,3S,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
Canonical SMILES
CC(C)N(CCCNC(=O)NC1=CC=C(C=C1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C4=C(N=CN=C43)N)Br)O)O
InChI
InChI=1S/C28H40BrN7O4/c1-16(2)35(12-6-11-31-27(39)34-18-9-7-17(8-10-18)28(3,4)5)14-20-22(37)23(38)26(40-20)36-13-19(29)21-24(30)32-15-33-25(21)36/h7-10,13,15-16,20,22-23,26,37-38H,6,11-12,14H2,1-5H3,(H2,30,32,33)(H2,31,34,39)/t20-,22-,23-,26-/m1/s1
InChIKey
IQCKJUKAQJINMK-HUBRGWSESA-N
Cross-matching ID
PubChem CID
56962337
CAS Number
1561178-17-3
TTD ID
D0S9SJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone-lysine N-methyltransferase (HLNM) TTSZ8T1 DOT1L_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Histone-lysine N-methyltransferase (HLNM) DTT DOT1L 7.62E-02 0.08 0.2
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Catalytic site remodelling of the DOT1L methyltransferase by selective inhibitors. Nat Commun. 2012;3:1288.