2,4-Dichloro-N-(4-(phenylcarbamoyl)phenyl)benzamide

ID: ALA4856118

Cas Number: 313493-80-0

PubChem CID: 1375606

Product Number: C288767, Order Now?

Max Phase: Preclinical

Molecular Formula: C20H14Cl2N2O2

Molecular Weight: 385.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1

Standard InChI:  InChI=1S/C20H14Cl2N2O2/c21-14-8-11-17(18(22)12-14)20(26)24-16-9-6-13(7-10-16)19(25)23-15-4-2-1-3-5-15/h1-12H,(H,23,25)(H,24,26)

Standard InChI Key:  PFHDXBXPRBQVAV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    9.6400   -8.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9289   -9.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2219   -8.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5108   -9.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027  -10.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2055  -10.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9207  -10.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6482   -8.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3429   -9.2782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0539   -8.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7568   -9.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4720   -8.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4802   -8.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7732   -7.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0621   -8.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1912   -7.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8941   -8.0892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1953   -6.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052   -7.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3081   -8.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0191   -7.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0273   -6.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3244   -6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6134   -6.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916  -10.4712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2301   -8.0329    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 16 17  1  0
 16 18  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 19 24  2  0
 17 19  1  0
 13 16  1  0
  9 10  1  0
  5 25  1  0
  3 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4856118

   CID 1375606

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 385.25

Molecular Weight (Monoisotopic): 384.0432

AlogP: 5.50

#Rotatable Bonds: 4

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.37

CX LogD: 5.37

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.62

Np Likeness Score: -1.51

References

1. Pillaiyar T, Rosato F, Wozniak M, Blavier J, Charles M, Laschet C, Kronenberger T, Müller CE, Hanson J..  (2021)  Structure-activity relationships of agonists for the orphan G protein-coupled receptor GPR27.,  225  [PMID:34454125] [10.1016/j.ejmech.2021.113777]

Source

Source(1):

• Scientific Literature