2-(4-Bromophenoxy)-N-(4-cyclohexylcarbamoylmethyl)acetamide

ID: ALA4556410

PubChem CID: 52795237

Max Phase: Preclinical

Molecular Formula: C16H21BrN2O3

Molecular Weight: 369.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(COc1ccc(Br)cc1)NCC(=O)NC1CCCCC1

Standard InChI:  InChI=1S/C16H21BrN2O3/c17-12-6-8-14(9-7-12)22-11-16(21)18-10-15(20)19-13-4-2-1-3-5-13/h6-9,13H,1-5,10-11H2,(H,18,21)(H,19,20)

Standard InChI Key:  BZPLYYVIPPHZAW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   26.9122   -8.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9111   -9.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6191  -10.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3288   -9.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3260   -8.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6174   -8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0372  -10.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7442   -9.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4526  -10.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1596   -9.7459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8680  -10.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4538  -10.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5750   -9.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2834  -10.1512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9905   -9.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5738   -8.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6980  -10.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4046   -9.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4038   -8.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6904   -8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9868   -8.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2044   -8.5229    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 15  1  0
  1 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4556410

   2-[[2-(4-bromophenoxy)acetyl]amino]-N-cyclohexylacetamide

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: 369.26

Molecular Weight (Monoisotopic): 368.0736

AlogP: 2.39

#Rotatable Bonds: 6

Polar Surface Area: 67.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.15

CX Basic pKa: ┄

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: -1.44

References

1.  (2014)  Serine racemase inhibitor, 

Source

Source(1):

• Patent Bioactivity Data