SID24786827

ID: ALA1492260

PubChem CID: 1207572

Max Phase: Preclinical

Molecular Formula: C14H10BrN5O2S

Molecular Weight: 392.24

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  O=C(NC(=S)Nc1ccc2[nH]c(O)nc2c1)c1cncc(Br)c1

Standard InChI:  InChI=1S/C14H10BrN5O2S/c15-8-3-7(5-16-6-8)12(21)20-14(23)17-9-1-2-10-11(4-9)19-13(22)18-10/h1-6H,(H2,18,19,22)(H2,17,20,21,23)

Standard InChI Key:  LTCMUQSTKOYCDB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.0663    0.5126    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205    1.3376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1729    0.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915    1.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630    0.2577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630    1.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    0.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    0.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -1.1374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0784    0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0784    1.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494    0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3639    0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3479    0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3639    1.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494    1.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7915    0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205    0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3519    0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3519   -0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0
  2 19  2  0
  3 14  1  0
  4 18  2  0
  5 10  1  0
  5 14  2  0
  6 11  1  0
  6 14  1  0
  7 12  1  0
  7 19  1  0
  8 18  1  0
  8 19  1  0
  9 21  1  0
  9 23  2  0
 10 11  1  0
 10 13  2  0
 11 15  2  0
 12 13  1  0
 12 16  2  0
 15 16  1  0
 17 18  1  0
 17 20  1  0
 17 21  2  0
 20 22  2  0
 22 23  1  0
M  END

Associated Targets(Human)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GMNN Tbio Geminin (128009 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

CDR1 Multidrug resistance protein CDR1 (48 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: 392.24Molecular Weight (Monoisotopic): 390.9739AlogP: 2.55#Rotatable Bonds: 2
Polar Surface Area: 102.93Molecular Species: NEUTRALHBA: 5HBD: 4
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 9.36CX Basic pKa: 3.40CX LogP: 2.83CX LogD: 2.82
Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.50Np Likeness Score: -2.23

References

1. PubChem BioAssay data set, 

Source

Source(1):