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SID49737065

ID: ALA1306880

PubChem CID: 2996108

Max Phase: Preclinical

Molecular Formula: C23H19N3O3

Molecular Weight: 385.42

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(NC(=O)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O)c1ccccc1

Standard InChI:  InChI=1S/C23H19N3O3/c1-15(17-7-3-2-4-8-17)25-21(27)18-9-10-19-20(12-18)23(29)26(22(19)28)14-16-6-5-11-24-13-16/h2-13,15H,14H2,1H3,(H,25,27)

Standard InChI Key:  RDOHRVVUSJPOHV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.6080    0.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080    3.4545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894    1.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8380    2.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749    0.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755    4.1458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685    1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685    2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531    1.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531    2.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460    1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605    1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1460    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    2.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605    2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749    1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755    2.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894   -0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630    3.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005    2.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894   -0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3130    3.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005    4.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039   -1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   -1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039   -2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   -2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2894   -2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0
  2 10  2  0
  3 16  2  0
  4  9  1  0
  4 10  1  0
  4 14  1  0
  5 16  1  0
  5 18  1  0
  6 19  2  0
  6 23  1  0
  7  8  1  0
  7  9  1  0
  7 11  2  0
  8 10  1  0
  8 13  2  0
 11 12  1  0
 12 15  2  0
 12 16  1  0
 13 15  1  0
 14 17  1  0
 17 19  1  0
 17 20  2  0
 18 21  1  0
 18 26  1  0
 20 22  1  0
 21 24  2  0
 21 25  1  0
 22 23  2  0
 24 27  1  0
 25 28  2  0
 27 29  2  0
 28 29  1  0
M  END

Associated Targets(Human)

MBNL1 Tbio Muscleblind-like protein 1 (34431 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

Calculated Properties

Molecular Weight: 385.42Molecular Weight (Monoisotopic): 385.1426AlogP: 3.37#Rotatable Bonds: 5
Polar Surface Area: 79.37Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.93CX Basic pKa: 4.81CX LogP: 2.64CX LogD: 2.64
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.68Np Likeness Score: -1.39

References

1. PubChem BioAssay data set, 

Source

Source(1):