SID49821131

ID: ALA1352306

Cas Number: 618365-87-0

PubChem CID: 3810755

Max Phase: Preclinical

Molecular Formula: C25H23FN2O5

Molecular Weight: 450.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc(F)cc1)c1cc2ccccc2o1

Standard InChI:  InChI=1S/C25H23FN2O5/c26-18-7-5-16(6-8-18)22-21(23(29)20-15-17-3-1-2-4-19(17)33-20)24(30)25(31)28(22)10-9-27-11-13-32-14-12-27/h1-8,15,22,30H,9-14H2

Standard InChI Key:  HBTHQDOHGRGXOD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    4.4391   -1.2997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969   -3.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700   -1.5108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -4.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756    2.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -1.4338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032    0.6921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112   -1.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0182   -1.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132   -3.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844   -0.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827   -3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5981   -2.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731   -1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -2.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   -0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972   -4.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972   -2.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -2.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321   -1.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116   -3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116   -3.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    1.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0
  2 15  1  0
  2 17  1  0
  3 11  1  0
  4 12  2  0
  5 13  2  0
  6 32  1  0
  6 33  1  0
  7 10  1  0
  7 12  1  0
  7 16  1  0
  8 22  1  0
  8 30  1  0
  8 31  1  0
  9 10  1  0
  9 11  2  0
  9 13  1  0
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 11 12  1  0
 13 15  1  0
 14 20  2  0
 14 21  1  0
 15 19  2  0
 16 22  1  0
 17 18  1  0
 17 23  2  0
 18 19  1  0
 18 24  2  0
 20 25  1  0
 21 26  2  0
 23 28  1  0
 24 29  1  0
 25 27  2  0
 26 27  1  0
 28 29  2  0
 30 32  1  0
 31 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1352306

   4-(Benzo[d]furan-2-ylcarbonyl)-5-(4-fluorophenyl)-3-hydroxy-1-(2-morpholin-4-y lethyl)-3-pyrrolin-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: 450.47

Molecular Weight (Monoisotopic): 450.1591

AlogP: 3.48

#Rotatable Bonds: 6

Polar Surface Area: 83.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.40

CX Basic pKa: 5.47

CX LogP: 2.27

CX LogD: 2.27

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.58

Np Likeness Score: -1.48

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays