SID24390833

ID: ALA1602758

PubChem CID: 4914185

Max Phase: Preclinical

Molecular Formula: C22H22ClNO4

Molecular Weight: 399.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(C)c(CCC(=O)NCc3ccc(Cl)cc3)c(=O)oc2c1C

Standard InChI:  InChI=1S/C22H22ClNO4/c1-13-17-8-10-19(27-3)14(2)21(17)28-22(26)18(13)9-11-20(25)24-12-15-4-6-16(23)7-5-15/h4-8,10H,9,11-12H2,1-3H3,(H,24,25)

Standard InChI Key:  ZUOLKOPSOXOBOM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.6895   -2.8644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5448   -2.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869   -2.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738   -2.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4027   -5.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1172   -4.1019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304   -3.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304   -4.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448   -4.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593   -4.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159   -2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593   -3.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -3.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159   -4.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014   -4.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738   -4.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448   -5.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159   -2.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -4.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4027   -4.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5461   -4.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -3.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8317   -4.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5461   -3.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2606   -4.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9751   -3.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2606   -2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9751   -4.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0
  2  7  1  0
  2 12  1  0
  3 13  1  0
  3 22  1  0
  4 12  2  0
  5 20  2  0
  6 20  1  0
  6 23  1  0
  7  8  2  0
  7 11  1  0
  8  9  1  0
  8 14  1  0
  9 10  2  0
  9 17  1  0
 10 12  1  0
 10 16  1  0
 11 13  2  0
 11 18  1  0
 13 15  1  0
 14 15  2  0
 16 19  1  0
 19 20  1  0
 21 23  1  0
 21 24  2  0
 21 25  1  0
 24 27  1  0
 25 28  2  0
 26 27  2  0
 26 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1602758

   N-[(4-Chlorophenyl)methyl]-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-YL)propanamide

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: 399.87

Molecular Weight (Monoisotopic): 399.1237

AlogP: 4.32

#Rotatable Bonds: 6

Polar Surface Area: 68.54

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.15

CX LogD: 4.15

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -0.84

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays