SID17401991

ID: ALA1601369

PubChem CID: 3674841

Max Phase: Preclinical

Molecular Formula: C14H10N2O4

Molecular Weight: 270.24

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(O)c1)c1cc(-c2ccco2)on1

Standard InChI:  InChI=1S/C14H10N2O4/c17-10-4-1-3-9(7-10)15-14(18)11-8-13(20-16-11)12-5-2-6-19-12/h1-8,17H,(H,15,18)

Standard InChI Key:  VMUOZWVMFSPOHP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -3.0580   -3.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580   -4.8784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   -1.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    1.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030   -2.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287   -0.8778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905   -3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780   -2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905   -4.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -3.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931   -1.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -0.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -4.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8030   -5.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780   -5.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793    0.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233   -0.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3739    1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  1  7  1  0
  2  9  1  0
  2 14  1  0
  3 11  2  0
  4 18  1  0
  5  8  2  0
  6 11  1  0
  6 12  1  0
  7  9  1  0
  7 10  2  0
  8 10  1  0
  8 11  1  0
  9 13  2  0
 12 16  2  0
 12 17  1  0
 13 15  1  0
 14 15  2  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
M  END

Associated Targets(Human)

NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TP53 Tchem Cellular tumor antigen p53 (48468 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
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

PYK Pyruvate kinase (6726 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rorc Nuclear receptor ROR-gamma (89407 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Plasmodium falciparum (966862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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

Calculated Properties

Molecular Weight: 270.24Molecular Weight (Monoisotopic): 270.0641AlogP: 2.89#Rotatable Bonds: 3
Polar Surface Area: 88.50Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 9.22CX Basic pKa: CX LogP: 2.14CX LogD: 2.13
Aromatic Rings: 3Heavy Atoms: 20QED Weighted: 0.76Np Likeness Score: -1.99

References

1. PubChem BioAssay data set, 

Source

Source(1):