SID85198896

ID: ALA1604851

PubChem CID: 4782376

Max Phase: Preclinical

Molecular Formula: C15H13Cl2N3O5

Molecular Weight: 386.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(NC(=O)COC(=O)CNC(=O)c2ccco2)c(Cl)cc1Cl

Standard InChI:  InChI=1S/C15H13Cl2N3O5/c1-8-9(16)5-10(17)14(19-8)20-12(21)7-25-13(22)6-18-15(23)11-3-2-4-24-11/h2-5H,6-7H2,1H3,(H,18,23)(H,19,20,21)

Standard InChI Key:  WLKPORFQTWCAAF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.5793    1.7937    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372    1.7937    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    3.1082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641    3.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    2.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    2.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    4.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082    3.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793    3.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075    3.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937    3.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937    2.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227    3.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7227    2.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082    1.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1352    3.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365    3.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    3.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8497    3.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372    3.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227    4.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    3.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931    3.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422    3.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297    4.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  2 14  1  0
  3 17  1  0
  3 24  1  0
  4 19  1  0
  4 22  1  0
  5 16  2  0
  6 18  2  0
  7 22  2  0
  8 11  1  0
  8 13  2  0
  9 11  1  0
  9 16  1  0
 10 18  1  0
 10 23  1  0
 11 12  2  0
 12 15  1  0
 13 14  1  0
 13 20  1  0
 14 15  2  0
 16 19  1  0
 17 18  1  0
 17 21  2  0
 21 25  1  0
 22 23  1  0
 24 25  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604851

   [2-[(3,5-Dichloro-6-methylpyridin-2-yl)amino]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate

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: 386.19

Molecular Weight (Monoisotopic): 385.0232

AlogP: 2.20

#Rotatable Bonds: 6

Polar Surface Area: 110.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.19

CX Basic pKa: 1.31

CX LogP: 1.36

CX LogD: 1.36

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -1.96

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays