SID22412670

ID: ALA3212393

PubChem CID: 3115458

Max Phase: Preclinical

Molecular Formula: C16H17NO6

Molecular Weight: 319.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCO/C(O)=C1\C(C)=NC2(O)c3ccccc3C(=O)C12O

Standard InChI:  InChI=1S/C16H17NO6/c1-9-12(14(19)23-8-7-22-2)15(20)13(18)10-5-3-4-6-11(10)16(15,21)17-9/h3-6,19-21H,7-8H2,1-2H3/b14-12+

Standard InChI Key:  NOWNOJHZFOZYLG-WYMLVPIESA-N

Molfile:  

     RDKit          2D

 23 25  0  0  1  0  0  0  0  0999 V2000
    1.1256   -2.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785    1.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288   -3.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -2.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -3.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9234   -4.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    1.2733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408   -1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3010    0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039    0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582   -2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2225    1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485   -1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756    0.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810    1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408   -3.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323   -3.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1159   -4.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  2  9  1  0
  3 12  2  0
  4 15  1  0
  4 21  1  0
  5 15  1  0
  6 22  1  0
  6 23  1  0
  7  9  1  0
  7 14  2  0
  8  9  1  0
  8 10  1  0
  8 12  1  0
  9 11  1  0
 10 14  1  0
 10 15  2  0
 11 13  1  0
 11 16  2  0
 12 13  1  0
 13 17  2  0
 14 18  1  0
 16 19  1  0
 17 20  1  0
 19 20  2  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3212393

   2-Methoxyethyl 3a,8b-dihydroxy-2-methyl-4-oxo-1,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-3-carboxylate

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: 319.31

Molecular Weight (Monoisotopic): 319.1056

AlogP: 0.67

#Rotatable Bonds: 4

Polar Surface Area: 108.58

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.03

CX Basic pKa: ┄

CX LogP: 0.94

CX LogD: -1.40

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.56

Np Likeness Score: 0.31

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays