SID7970451

ID: ALA1604609

Cas Number: 868680-58-4

PubChem CID: 5310223

Max Phase: Preclinical

Molecular Formula: C16H19N3O5

Molecular Weight: 333.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)C(=O)C1=O

Standard InChI:  InChI=1S/C16H19N3O5/c1-2-18-5-6-19(16(22)15(18)21)10-14(20)17-11-3-4-12-13(9-11)24-8-7-23-12/h3-4,9H,2,5-8,10H2,1H3,(H,17,20)

Standard InChI Key:  FJNZIIHTDAPGOD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -4.0530    3.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    4.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    1.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -0.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096    1.8896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    1.0646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -0.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    3.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339    0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    3.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3385    4.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096    3.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    3.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    1.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    2.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    4.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9096    4.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674    3.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7674    4.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2339   -1.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 22  1  0
  2 12  1  0
  2 23  1  0
  3  9  2  0
  4 10  2  0
  5 17  2  0
  6  9  1  0
  6 15  1  0
  6 16  1  0
  7 10  1  0
  7 18  1  0
  7 21  1  0
  8 13  1  0
  8 17  1  0
  9 10  1  0
 11 12  1  0
 11 14  2  0
 12 19  2  0
 13 14  1  0
 13 20  2  0
 15 17  1  0
 16 18  1  0
 19 20  1  0
 21 24  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604609

   N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide

Molecule Features

Natural Product: No

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: 333.34

Molecular Weight (Monoisotopic): 333.1325

AlogP: 0.09

#Rotatable Bonds: 4

Polar Surface Area: 88.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.51

CX Basic pKa: ┄

CX LogP: -0.37

CX LogD: -0.37

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -1.54

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays