SID857027

ID: ALA1302290

PubChem CID: 658386

Max Phase: Preclinical

Molecular Formula: C14H19ClN2O4

Molecular Weight: 314.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)COC(=O)NCCOC(=O)Nc1cccc(Cl)c1

Standard InChI:  InChI=1S/C14H19ClN2O4/c1-10(2)9-21-13(18)16-6-7-20-14(19)17-12-5-3-4-11(15)8-12/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,18)(H,17,19)

Standard InChI Key:  KKCXNJRGKOAZPQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.4253   -4.7070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049   -2.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -3.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905   -1.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036   -2.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760   -2.6445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108   -2.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108   -3.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253   -3.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -2.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -3.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -2.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1470   -2.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7194   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339   -2.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1483   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339   -3.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2 11  1  0
  2 16  1  0
  3 15  1  0
  3 18  1  0
  4 11  2  0
  5 15  2  0
  6  8  1  0
  6 11  1  0
  7 15  1  0
  7 17  1  0
  8  9  1  0
  8 12  2  0
  9 10  2  0
 10 13  1  0
 12 14  1  0
 13 14  2  0
 16 17  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1302290

   2-(2-methylpropoxycarbonylamino)ethyl N-(3-chlorophenyl)carbamate

Molecule Features

Natural Product: Yes

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: 314.77

Molecular Weight (Monoisotopic): 314.1033

AlogP: 3.27

#Rotatable Bonds: 6

Polar Surface Area: 76.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.87

CX Basic pKa: ┄

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -1.51

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays