SID7973945

ID: ALA1468109

Cas Number: 636988-29-9

PubChem CID: 5737428

Max Phase: Preclinical

Molecular Formula: C22H23ClN2O4

Molecular Weight: 414.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccccc2)cc1Cl

Standard InChI:  InChI=1S/C22H23ClN2O4/c1-24(2)11-12-25-19(14-7-5-4-6-8-14)18(21(27)22(25)28)20(26)15-9-10-17(29-3)16(23)13-15/h4-10,13,19,27H,11-12H2,1-3H3

Standard InChI Key:  KDCMMDSMXDJZQG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.5845   -1.9551    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090    0.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    2.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1063    0.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564   -2.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    2.8241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    4.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    1.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    2.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    1.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790    2.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    0.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8405    2.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0497    0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    3.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    3.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    2.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702    0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996   -1.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7209   -1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058   -0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    4.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966    3.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382    2.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097    3.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    5.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    5.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5715   -2.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0
  2 10  1  0
  3 11  2  0
  4 12  2  0
  5 21  1  0
  5 29  1  0
  6  9  1  0
  6 11  1  0
  6 15  1  0
  7 23  1  0
  7 27  1  0
  7 28  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 16  2  0
 13 17  1  0
 14 18  1  0
 14 19  2  0
 15 23  1  0
 16 24  1  0
 17 25  2  0
 18 20  2  0
 19 22  1  0
 20 21  1  0
 21 22  2  0
 24 26  2  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1468109

   4-(3-chloro-4-methoxybenzoyl)-1-(2-(dimethylamino)ethyl)-3-hydroxy-5-phenyl-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: 414.89

Molecular Weight (Monoisotopic): 414.1346

AlogP: 3.49

#Rotatable Bonds: 7

Polar Surface Area: 70.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.52

CX Basic pKa: 7.76

CX LogP: 2.58

CX LogD: 2.20

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.70

Np Likeness Score: -1.29

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays