Methyl 3-(phenethylcarbamoyl)propylcarbamate

ID: ALA4531462

PubChem CID: 90025331

Max Phase: Preclinical

Molecular Formula: C14H20N2O3

Molecular Weight: 264.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)NCCCC(=O)NCCc1ccccc1

Standard InChI:  InChI=1S/C14H20N2O3/c1-19-14(18)16-10-5-8-13(17)15-11-9-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,15,17)(H,16,18)

Standard InChI Key:  SZRYDKJSEBWTTI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.3902  -19.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979  -19.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056  -19.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5133  -19.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2210  -19.6456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5133  -18.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9287  -19.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6364  -19.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3441  -19.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6825  -19.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0507  -19.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7580  -19.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7584  -18.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0457  -18.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3414  -18.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747  -19.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670  -19.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747  -20.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5593  -19.6456    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
M  END

Alternative Forms

1. Parent:

   

   ALA4531462

   methyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate

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: 264.33

Molecular Weight (Monoisotopic): 264.1474

AlogP: 1.48

#Rotatable Bonds: 7

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: ┄

CX Basic pKa: ┄

CX LogP: 1.25

CX LogD: 1.25

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.73

Np Likeness Score: -0.75

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