SID17516286

ID: ALA1603084

PubChem CID: 2353652

Max Phase: Preclinical

Molecular Formula: C24H28ClNO3

Molecular Weight: 413.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cccc(CC)c1NC(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1

Standard InChI:  InChI=1S/C24H28ClNO3/c1-3-17-8-7-9-18(4-2)22(17)26-21(27)16-29-23(28)24(14-5-6-15-24)19-10-12-20(25)13-11-19/h7-13H,3-6,14-16H2,1-2H3,(H,26,27)

Standard InChI Key:  NVLRKJKPLTVAJH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.8614   -5.3403    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3507   -2.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   -1.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -3.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -2.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -3.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   -2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -3.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -1.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -3.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -4.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058   -2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -2.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121   -3.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440   -4.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -4.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652   -2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231   -2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -2.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -2.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231   -3.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231   -1.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -3.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -4.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0
  2  8  1  0
  2 19  1  0
  3  8  2  0
  4 22  2  0
  5 15  1  0
  5 22  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  6 10  1  0
  7 11  2  0
  7 12  1  0
  9 13  1  0
 10 14  1  0
 11 16  1  0
 12 17  2  0
 13 14  1  0
 15 20  1  0
 15 21  2  0
 16 18  2  0
 17 18  1  0
 19 22  1  0
 20 23  2  0
 20 26  1  0
 21 24  1  0
 21 27  1  0
 23 25  1  0
 24 25  2  0
 26 28  1  0
 27 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603084

   [2-(2,6-Diethylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate

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: 413.95

Molecular Weight (Monoisotopic): 413.1758

AlogP: 5.46

#Rotatable Bonds: 7

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.11

CX Basic pKa: ┄

CX LogP: 6.71

CX LogD: 6.71

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.61

Np Likeness Score: -1.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays