SID49717905

ID: ALA1794153

PubChem CID: 2937352

Max Phase: Preclinical

Molecular Formula: C20H17NO5

Molecular Weight: 351.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Oc1ccc(N2C(=O)C3C4CCC(C4)C3C2=O)cc1)c1ccco1

Standard InChI:  InChI=1S/C20H17NO5/c22-18-16-11-3-4-12(10-11)17(16)19(23)21(18)13-5-7-14(8-6-13)26-20(24)15-2-1-9-25-15/h1-2,5-9,11-12,16-17H,3-4,10H2

Standard InChI Key:  FMEXBJPEWQLOKG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -1.7761   -2.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    0.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624    0.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0008    2.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    1.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -1.1442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360   -1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122   -1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823   -0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -1.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117    0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4404    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4252   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1775    1.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995    1.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6469    1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8108    2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2101    1.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0
  2 10  2  0
  3 19  1  0
  3 22  1  0
  4 23  1  0
  4 25  1  0
  5 22  2  0
  6  9  1  0
  6 10  1  0
  6 14  1  0
  7  8  1  0
  7  9  1  0
  7 11  1  0
  8 10  1  0
  8 12  1  0
 11 13  1  0
 11 15  1  0
 12 13  1  0
 12 16  1  0
 14 17  2  0
 14 18  1  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
 23 24  2  0
 24 26  1  0
 25 26  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1794153

   4-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)phenyl furan-2-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: 351.36

Molecular Weight (Monoisotopic): 351.1107

AlogP: 3.03

#Rotatable Bonds: 3

Polar Surface Area: 76.82

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.48

Np Likeness Score: -0.71

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays