SID87544755

ID: ALA1729903

PubChem CID: 2860833

Max Phase: Preclinical

Molecular Formula: C18H17NO4

Molecular Weight: 311.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1

Standard InChI:  InChI=1S/C18H17NO4/c1-10(20)23-14-8-6-13(7-9-14)19-17(21)15-11-2-3-12(5-4-11)16(15)18(19)22/h2-3,6-9,11-12,15-16H,4-5H2,1H3

Standard InChI Key:  NUKVTKVDDZWCBT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -0.9442   -1.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    1.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    0.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    0.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -0.1325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674   -0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292    0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098    0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9159   -0.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7552   -0.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8624   -0.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209    1.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502   -0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789    0.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592   -0.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771   -0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127   -0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0
  2  9  2  0
  3 19  1  0
  3 22  1  0
  4 22  2  0
  5  8  1  0
  5  9  1  0
  5 12  1  0
  6  7  1  0
  6  8  1  0
  6 10  1  0
  7  9  1  0
  7 11  1  0
 10 13  1  0
 10 15  1  0
 11 14  1  0
 11 16  1  0
 12 17  2  0
 12 18  1  0
 13 14  2  0
 15 16  1  0
 17 20  1  0
 18 21  2  0
 19 20  2  0
 19 21  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1729903

   4-(3,5-Dioxo-4-azatricyclo[5.2.2.0~2,6~]undec-8-en-4-yl)phenyl 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: 311.34

Molecular Weight (Monoisotopic): 311.1158

AlogP: 2.31

#Rotatable Bonds: 2

Polar Surface Area: 63.68

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.76

CX LogD: 1.76

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.36

Np Likeness Score: -0.19

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays