SID85270435

ID: ALA1601208

Cas Number: 875162-73-5

PubChem CID: 16274036

Max Phase: Preclinical

Molecular Formula: C24H24N2O6

Molecular Weight: 436.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(NC(=O)COC(=O)COc2ccc(Nc3ccccc3)cc2)c1

Standard InChI:  InChI=1S/C24H24N2O6/c1-29-20-12-13-22(30-2)21(14-20)26-23(27)15-32-24(28)16-31-19-10-8-18(9-11-19)25-17-6-4-3-5-7-17/h3-14,25H,15-16H2,1-2H3,(H,26,27)

Standard InChI Key:  MZGWOEIXFCVYRZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.5972   -2.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -5.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185   -3.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -3.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -4.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -2.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683   -3.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9764   -4.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -3.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -4.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117   -3.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117   -4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -3.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2619   -4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330   -3.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2619   -3.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475   -4.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475   -3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330   -4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6909   -4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041   -3.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4054   -4.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6909   -3.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117   -1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117   -6.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1198   -4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4054   -3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1198   -3.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 28  1  0
  2 12  1  0
  2 29  1  0
  3 17  1  0
  3 25  1  0
  4 22  1  0
  4 24  1  0
  5 15  2  0
  6 24  2  0
  7  9  1  0
  7 15  1  0
  8 16  1  0
  8 23  1  0
  9 10  1  0
  9 11  2  0
 10 13  2  0
 11 12  1  0
 12 14  2  0
 13 14  1  0
 15 22  1  0
 16 18  2  0
 16 19  1  0
 17 20  2  0
 17 21  1  0
 18 20  1  0
 19 21  2  0
 23 26  2  0
 23 27  1  0
 24 25  1  0
 26 30  1  0
 27 31  2  0
 30 32  2  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1601208

   [2-(2,5-Dimethoxyanilino)-2-oxoethyl] 2-(4-anilinophenoxy)acetate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 436.46

Molecular Weight (Monoisotopic): 436.1634

AlogP: 4.01

#Rotatable Bonds: 10

Polar Surface Area: 95.12

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.43

CX Basic pKa: 1.77

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -1.21

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays