SID49727795

ID: ALA1604917

Cas Number: 380592-09-6

PubChem CID: 3146522

Max Phase: Preclinical

Molecular Formula: C24H28N2O5

Molecular Weight: 424.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1

Standard InChI:  InChI=1S/C24H28N2O5/c1-16(2)17-5-7-18(8-6-17)21-20(22(27)19-4-3-13-31-19)23(28)24(29)26(21)10-9-25-11-14-30-15-12-25/h3-8,13,16,21,28H,9-12,14-15H2,1-2H3

Standard InChI Key:  JTOWMCKMEVFSMI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -2.5522    3.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7965    3.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4543    1.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4072   -0.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    2.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196    1.9548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063    2.4498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253    1.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391    2.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321    2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398    0.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    1.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858    2.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523   -0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273   -0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855   -1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418    1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912    3.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623    1.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1986   -2.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2 11  2  0
  3 12  2  0
  4 14  1  0
  4 23  1  0
  5 28  1  0
  5 29  1  0
  6  8  1  0
  6 11  1  0
  6 15  1  0
  7 19  1  0
  7 26  1  0
  7 27  1  0
  8  9  1  0
  8 13  1  0
  9 10  2  0
  9 12  1  0
 10 11  1  0
 12 14  1  0
 13 16  2  0
 13 17  1  0
 14 18  2  0
 15 19  1  0
 16 21  1  0
 17 22  2  0
 18 24  1  0
 20 21  2  0
 20 22  1  0
 20 25  1  0
 23 24  2  0
 25 30  1  0
 25 31  1  0
 26 28  1  0
 27 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604917

   4-(Furan-2-carbonyl)-3-hydroxy-5-(4-isopropyl-phenyl)-1-(2-morpholin-4-yl-ethyl)-1,5-dihydro-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: 424.50

Molecular Weight (Monoisotopic): 424.1998

AlogP: 3.31

#Rotatable Bonds: 7

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: 9.62

CX Basic pKa: 5.50

CX LogP: 2.36

CX LogD: 2.35

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.69

Np Likeness Score: -1.45

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays