SID173028053

ID: ALA3560146

PubChem CID: 73058456

Max Phase: Preclinical

Molecular Formula: C24H24N2O5

Molecular Weight: 420.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(-n2c(C)cc(C(=O)COc3ccc(NC(C)=O)cc3)c2C)cc1

Standard InChI:  InChI=1S/C24H24N2O5/c1-15-13-22(16(2)26(15)20-9-5-18(6-10-20)24(29)30-4)23(28)14-31-21-11-7-19(8-12-21)25-17(3)27/h5-13H,14H2,1-4H3,(H,25,27)

Standard InChI Key:  BQZANZFRNAZTLQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.3109    1.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153    0.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092   -0.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3436    0.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    0.6262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -0.0909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7952   -0.6766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132    0.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732   -0.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4679   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780   -0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9121   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477    0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368    1.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1161    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689   -1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7362   -0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719    0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563    0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    0.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431   -0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    0.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3545   -0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9938    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4973   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2494   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2494   -0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0
  2 18  1  0
  2 23  1  0
  3 22  1  0
  3 30  1  0
  4 22  2  0
  5 29  2  0
  6  8  1  0
  6 10  1  0
  6 11  1  0
  7 24  1  0
  7 29  1  0
  8  9  2  0
  8 16  1  0
  9 12  1  0
  9 13  1  0
 10 12  2  0
 10 19  1  0
 11 14  2  0
 11 15  1  0
 13 18  1  0
 14 20  1  0
 15 21  2  0
 17 20  2  0
 17 21  1  0
 17 22  1  0
 23 25  2  0
 23 26  1  0
 24 27  2  0
 24 28  1  0
 25 27  1  0
 26 28  2  0
 29 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3560146

   Methyl 4-[3-[2-(4-acetamidophenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

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: 420.47

Molecular Weight (Monoisotopic): 420.1685

AlogP: 4.10

#Rotatable Bonds: 7

Polar Surface Area: 86.63

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -1.60

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays