SID859777

ID: ALA1565261

Cas Number: 618366-46-4

PubChem CID: 661079

Max Phase: Preclinical

Molecular Formula: C24H25N3O4

Molecular Weight: 419.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1cccnc1

Standard InChI:  InChI=1S/C24H25N3O4/c1-3-26(4-2)12-13-27-21(17-9-7-11-25-15-17)20(23(29)24(27)30)22(28)19-14-16-8-5-6-10-18(16)31-19/h5-11,14-15,21,29H,3-4,12-13H2,1-2H3

Standard InChI Key:  HRPCARBJXGVSEC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.9607   -0.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -1.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470   -3.0363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463   -1.8033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687    1.0144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -1.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383   -0.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178   -0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   -2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   -0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4758   -0.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926   -2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453   -0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453    0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607    0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1207    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -1.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598   -1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598    0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617    0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -0.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -1.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496   -1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684   -3.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  1 16  1  0
  2 10  1  0
  3 11  2  0
  4 12  2  0
  5  9  1  0
  5 11  1  0
  5 15  1  0
  6 19  2  0
  6 25  1  0
  7 21  1  0
  7 28  1  0
  7 29  1  0
  8  9  1  0
  8 10  2  0
  8 12  1  0
  9 13  1  0
 10 11  1  0
 12 14  1  0
 13 19  1  0
 13 20  2  0
 14 18  2  0
 15 21  1  0
 16 17  1  0
 16 22  2  0
 17 18  1  0
 17 23  2  0
 20 24  1  0
 22 26  1  0
 23 27  1  0
 24 25  2  0
 26 27  2  0
 28 30  1  0
 29 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1565261

   4-(benzofuran-2-carbonyl)-1-(2-(diethylamino)ethyl)-3-hydroxy-5-(pyridin-3-yl)-1H-pyrrol-2(5H)-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: 419.48

Molecular Weight (Monoisotopic): 419.1845

AlogP: 3.75

#Rotatable Bonds: 8

Polar Surface Area: 86.88

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.61

CX Basic pKa: 8.29

CX LogP: 1.66

CX LogD: 0.88

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: -1.36

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays