O-ethyl (4-oxo-4-(phenethylamino)butyl)carbamothioate

ID: ALA4556444

PubChem CID: 155557262

Max Phase: Preclinical

Molecular Formula: C15H22N2O2S

Molecular Weight: 294.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=S)NCCCC(=O)NCCc1ccccc1

Standard InChI:  InChI=1S/C15H22N2O2S/c1-2-19-15(20)17-11-6-9-14(18)16-12-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,18)(H,17,20)

Standard InChI Key:  SLRPPAGFXFDXLD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
   28.5150   -3.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2227   -2.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9304   -3.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6381   -2.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3459   -3.0376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.6381   -1.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0536   -2.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7613   -3.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4690   -2.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8073   -2.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1756   -3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8828   -2.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8833   -1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1706   -1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4663   -1.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0996   -3.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3919   -2.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0996   -3.8548    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.6842   -3.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9765   -2.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
 10 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4556444

   ---

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: 294.42

Molecular Weight (Monoisotopic): 294.1402

AlogP: 2.04

#Rotatable Bonds: 8

Polar Surface Area: 50.36

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.81

CX Basic pKa: ┄

CX LogP: 2.49

CX LogD: 2.48

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.57

Np Likeness Score: -0.86

References

1. Gromek SM, deMayo JA, Maxwell AT, West AM, Pavlik CM, Zhao Z, Li J, Wiemer AJ, Zweifach A, Balunas MJ..  (2016)  Synthesis and biological evaluation of santacruzamate A analogues for anti-proliferative and immunomodulatory activity.,  24  (21): [PMID:27614919] [10.1016/j.bmc.2016.08.040]

Source

Source(1):

• Scientific Literature