SID845210

ID: ALA1604645

Cas Number: 607336-31-2

PubChem CID: 647552

Max Phase: Preclinical

Molecular Formula: C24H21NO6

Molecular Weight: 419.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)ccc1O

Standard InChI:  InChI=1S/C24H21NO6/c1-30-19-14-16(9-10-17(19)26)21-20(22(27)18-8-5-13-31-18)23(28)24(29)25(21)12-11-15-6-3-2-4-7-15/h2-10,13-14,21,26,28H,11-12H2,1H3

Standard InChI Key:  QHVWLNLVYIXXIS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -1.3397    3.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159    3.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418    1.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947    0.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531   -0.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270   -1.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    2.1656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592    1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    1.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    2.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273    1.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273    0.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    2.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970    0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554   -0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292   -0.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983    2.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188    2.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037    3.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9543    1.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247   -1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242    3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748    1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597    2.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2 11  2  0
  3 13  2  0
  4 14  1  0
  4 23  1  0
  5 18  1  0
  5 28  1  0
  6 19  1  0
  7  8  1  0
  7 11  1  0
  7 15  1  0
  8  9  1  0
  8 12  1  0
  9 10  2  0
  9 13  1  0
 10 11  1  0
 12 16  1  0
 12 17  2  0
 13 14  1  0
 14 21  2  0
 15 22  1  0
 16 18  2  0
 17 20  1  0
 18 19  1  0
 19 20  2  0
 21 24  1  0
 22 25  1  0
 23 24  2  0
 25 26  2  0
 25 27  1  0
 26 29  1  0
 27 30  2  0
 29 31  2  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604645

   4-(furan-2-carbonyl)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(2-phenylethyl)-2,5-dihydro-1H-pyrrol-2-one

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: 419.43

Molecular Weight (Monoisotopic): 419.1369

AlogP: 3.81

#Rotatable Bonds: 7

Polar Surface Area: 100.21

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.24

CX Basic pKa: ┄

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.57

Np Likeness Score: -0.73

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays