SID48410293

ID: ALA1725599

PubChem CID: 24178226

Max Phase: Preclinical

Molecular Formula: C25H20N4O3

Molecular Weight: 424.46

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(NCCc1ccccc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1

Standard InChI:  InChI=1S/C25H20N4O3/c30-25(26-13-12-17-6-2-1-3-7-17)27-18-10-11-19-20(16-18)29-24(22-9-5-15-32-22)23(28-19)21-8-4-14-31-21/h1-11,14-16H,12-13H2,(H2,26,27,30)

Standard InChI Key:  SZULYFBYFJPCOP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   -2.3216    0.9284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541    3.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045   -0.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    0.5928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    2.2428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189    0.5928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334   -0.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755    1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    0.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5679    2.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900    0.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900    2.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216    1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611   -0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611    3.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736    2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334   -1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -2.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623   -3.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334   -3.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623   -3.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334   -3.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -4.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  1 20  1  0
  2 13  1  0
  2 22  1  0
  3 24  2  0
  4  8  2  0
  4 10  1  0
  5  9  2  0
  5 11  1  0
  6 16  1  0
  6 24  1  0
  7 24  1  0
  7 25  1  0
  8  9  1  0
  8 12  1  0
  9 13  1  0
 10 11  2  0
 10 14  1  0
 11 15  1  0
 12 18  2  0
 13 19  2  0
 14 16  2  0
 15 17  2  0
 16 17  1  0
 18 21  1  0
 19 23  1  0
 20 21  2  0
 22 23  2  0
 25 27  1  0
 26 27  1  0
 26 28  2  0
 26 29  1  0
 28 30  1  0
 29 31  2  0
 30 32  2  0
 31 32  1  0
M  END

Alternative Forms

Associated Targets(Human)

PTPN7 Tchem Protein-tyrosine phosphatase LC-PTP (886 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: 424.46Molecular Weight (Monoisotopic): 424.1535AlogP: 5.51#Rotatable Bonds: 6
Polar Surface Area: 93.19Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.24CX Basic pKa: CX LogP: 4.63CX LogD: 4.63
Aromatic Rings: 5Heavy Atoms: 32QED Weighted: 0.37Np Likeness Score: -1.33

References

1. PubChem BioAssay data set, 

Source

Source(1):