2-(3a,8b-dihydrobenzofuro[3,2-d]thiazol-2-yl)indane-1,3-dione

ID: ALA4514228

PubChem CID: 118545071

Max Phase: Preclinical

Molecular Formula: C18H11NO3S

Molecular Weight: 321.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)C1C1=NC2c3ccccc3OC2S1

Standard InChI:  InChI=1S/C18H11NO3S/c20-15-9-5-1-2-6-10(9)16(21)13(15)17-19-14-11-7-3-4-8-12(11)22-18(14)23-17/h1-8,13-14,18H

Standard InChI Key:  ZPIPRZGWVKZFAV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   13.2162  -22.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9204  -22.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9204  -23.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2188  -23.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5124  -23.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6964  -23.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1838  -23.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7142  -22.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9262  -21.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987  -23.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4162  -22.2879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.2460  -22.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3262  -23.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5571  -23.6255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1229  -23.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5402  -22.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0143  -22.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3572  -22.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7608  -23.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3446  -24.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5247  -24.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9043  -24.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  9  8  1  0
  3  9  1  0
  9 10  2  0
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 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  0
 11 15  2  0
 14 16  1  0
 16 17  2  0
 18 17  1  0
 13 18  1  0
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 16 22  1  0
  7 23  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514228

   2-(3a,8b-Dihydro-[1]benzofuro[3,2-d][1,3]thiazol-2-yl)indene-1,3-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 321.36

Molecular Weight (Monoisotopic): 321.0460

AlogP: 3.29

#Rotatable Bonds: 1

Polar Surface Area: 55.73

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.27

CX Basic pKa: 1.18

CX LogP: 3.30

CX LogD: 3.24

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: 0.07

References

1.  (2017)  Arf6 inhibitors and methods of synthesis and use thereof, 

Source

Source(1):

• Patent Bioactivity Data