SID4264567

ID: ALA1486010

Cas Number: 620928-72-5

PubChem CID: 2951279

Max Phase: Preclinical

Molecular Formula: C24H18N2O6

Molecular Weight: 430.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)C3c3cccnc3)oc12

Standard InChI:  InChI=1S/C24H18N2O6/c1-30-17-8-2-5-14-11-18(32-23(14)17)21(27)19-20(15-6-3-9-25-12-15)26(24(29)22(19)28)13-16-7-4-10-31-16/h2-12,20,28H,13H2,1H3

Standard InChI Key:  QDRADAWVHBJQHB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.0083   -0.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0866    0.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598    2.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859   -0.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -1.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    4.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    2.2279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7874    1.4058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214    1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061    1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284    1.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946    3.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083    0.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805    1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    2.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    3.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903    2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575    3.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575    4.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    3.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -1.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  1 16  1  0
  2 11  1  0
  3 12  2  0
  4 13  2  0
  5 20  1  0
  5 32  1  0
  6 23  1  0
  6 30  1  0
  7 10  1  0
  7 12  1  0
  7 18  1  0
  8 21  2  0
  8 29  1  0
  9 10  1  0
  9 11  2  0
  9 13  1  0
 10 15  1  0
 11 12  1  0
 13 14  1  0
 14 19  2  0
 15 21  1  0
 15 22  2  0
 16 17  2  0
 16 20  1  0
 17 19  1  0
 17 24  1  0
 18 23  1  0
 20 25  2  0
 22 27  1  0
 23 28  2  0
 24 26  2  0
 25 26  1  0
 27 29  2  0
 28 31  1  0
 30 31  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1486010

   1-(furan-2-ylmethyl)-3-hydroxy-4-[(7-methoxy-1-benzofuran-2-yl)carbonyl]-5-(pyridin-3-yl)-1,5-dihydro-2H-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: 430.42

Molecular Weight (Monoisotopic): 430.1165

AlogP: 4.21

#Rotatable Bonds: 6

Polar Surface Area: 106.01

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.12

CX Basic pKa: 4.75

CX LogP: 1.74

CX LogD: 1.73

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -1.19

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays