Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

SID49723999

ID: ALA1381252

PubChem CID: 1254878

Max Phase: Preclinical

Molecular Formula: C24H21N3O3

Molecular Weight: 399.45

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c(C)c1

Standard InChI:  InChI=1S/C24H21N3O3/c1-14-9-15(2)21(16(3)10-14)26-22(28)18-6-7-19-20(11-18)24(30)27(23(19)29)13-17-5-4-8-25-12-17/h4-12H,13H2,1-3H3,(H,26,28)

Standard InChI Key:  XQIFDAWKYQJCME-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -2.3744   -0.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744    2.7645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086   -0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    1.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231    0.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8418    3.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194    0.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8418    2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4293    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668    2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0793    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6668    3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810   -0.7500    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 21  2  0
  6 29  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 21  1  0
 17 22  2  0
 18 19  2  0
 18 20  1  0
 19 23  1  0
 19 27  1  0
 20 24  2  0
 20 28  1  0
 22 26  1  0
 23 25  2  0
 24 25  1  0
 25 30  1  0
 26 29  2  0
M  END

Associated Targets(Human)

MBNL1 Tbio Muscleblind-like protein 1 (34431 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
APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 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: 399.45Molecular Weight (Monoisotopic): 399.1583AlogP: 4.06#Rotatable Bonds: 4
Polar Surface Area: 79.37Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 4.81CX LogP: 4.06CX LogD: 4.06
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.67Np Likeness Score: -1.46

References

1. PubChem BioAssay data set, 

Source

Source(1):