SID24811722

ID: ALA3196234

PubChem CID: 46498043

Max Phase: Preclinical

Molecular Formula: C20H16BrN3O2

Molecular Weight: 410.27

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1cccnc1)c1ccccc1OCc1cccc(Br)c1

Standard InChI:  InChI=1S/C20H16BrN3O2/c21-17-7-3-5-15(11-17)14-26-19-9-2-1-8-18(19)20(25)24-23-13-16-6-4-10-22-12-16/h1-13H,14H2,(H,24,25)/b23-13+

Standard InChI Key:  KYASGNPPCNMSKJ-YDZHTSKRSA-N

Molfile:  

     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.3383   -1.3500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -3.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549   -5.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -7.5110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -8.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951  -10.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -5.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951   -6.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924   -6.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1925   -3.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5972   -1.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4914   -5.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4915   -3.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030  -10.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -9.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -9.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030  -12.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960  -12.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951  -12.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0
  2  8  1  0
  2 13  1  0
  3  9  2  0
  4  5  1  0
  4  9  1  0
  5 20  2  0
  6 23  2  0
  6 26  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  2  0
 10 14  1  0
 11 15  1  0
 12 13  1  0
 12 16  2  0
 12 18  1  0
 14 15  2  0
 16 17  1  0
 17 21  2  0
 18 22  2  0
 19 20  1  0
 19 23  1  0
 19 24  2  0
 21 22  1  0
 24 25  1  0
 25 26  2  0
M  END

Associated Targets(Human)

TSG101 Tbio Tumor susceptibility gene 101 protein (2874 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
POLI Tchem DNA polymerase iota (116820 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 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: 410.27Molecular Weight (Monoisotopic): 409.0426AlogP: 4.19#Rotatable Bonds: 6
Polar Surface Area: 63.58Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 9.93CX Basic pKa: 4.38CX LogP: 4.08CX LogD: 4.08
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.49Np Likeness Score: -1.82

References

1. PubChem BioAssay data set, 

Source

Source(1):