SID49715974

ID: ALA1382177

PubChem CID: 24789765

Max Phase: Preclinical

Molecular Formula: C19H13BrN4O6S2

Molecular Weight: 537.37

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OC(=O)c4ccco4)c(Br)c3)C(=O)N=C2S1

Standard InChI:  InChI=1S/C19H13BrN4O6S2/c1-2-32(27,28)19-23-24-15(21)11(16(25)22-18(24)31-19)8-10-5-6-13(12(20)9-10)30-17(26)14-4-3-7-29-14/h3-9,21H,2H2,1H3/b11-8+,21-15?

Standard InChI Key:  URVOMQSDEUEVQI-PZRDSRLZSA-N

Molfile:  

     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.1088   -3.2851    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481    0.6824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581    0.0149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581   -0.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581    0.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799    0.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -4.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -5.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490   -4.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635   -0.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -0.6525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    0.8399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490   -1.6351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4635    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331    0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490   -0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346    0.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -0.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -1.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831    0.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6799   -3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -2.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -2.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -2.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -4.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0346   -5.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956    0.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329   -5.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471   -6.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -6.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0
  2 14  1  0
  2 15  1  0
  3  4  2  0
  3  5  2  0
  3 15  1  0
  3 21  1  0
  6 18  2  0
  7 23  1  0
  7 27  1  0
  8 28  1  0
  8 31  1  0
  9 27  2  0
 10 11  1  0
 10 14  1  0
 16 10  1  0
 11 15  2  0
 12 14  2  0
 12 18  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 22  1  0
 20 25  2  0
 21 29  1  0
 22 24  2  0
 23 24  1  0
 23 26  2  0
 25 26  1  0
 27 28  1  0
 28 30  2  0
 30 32  1  0
 31 32  2  0
M  END

Associated Targets(Human)

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GALK1 Tbio Galactokinase (959 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
POLB Tchem DNA polymerase beta (23632 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

TGR Thioredoxin glutathione reductase (28579 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ISPE 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase, chloroplastic (23 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Large T antigen (1457 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Luciferin 4-monooxygenase (66902 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 537.37Molecular Weight (Monoisotopic): 535.9460AlogP: 3.27#Rotatable Bonds: 4
Polar Surface Area: 142.46Molecular Species: NEUTRALHBA: 9HBD: 1
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 3.59CX LogD: 3.59
Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.36Np Likeness Score: -1.63

References

1. PubChem BioAssay data set, 

Source

Source(1):