SID24724320

ID: ALA1604699

Cas Number: 5950-69-6

PubChem CID: 22232

Product Number: H135209, Order Now?

Max Phase: Preclinical

Molecular Formula: C18H14O8

Molecular Weight: 358.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(O)(O)C1(O)C1(O)C(=O)c2ccccc2C1(O)O

Standard InChI:  InChI=1S/C18H14O8/c19-13-9-5-1-3-7-11(9)17(23,24)15(13,21)16(22)14(20)10-6-2-4-8-12(10)18(16,25)26/h1-8,21-26H

Standard InChI Key:  QHVADKNWNMILPQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.6284    0.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120    0.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620    1.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   -1.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415   -0.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264    0.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264   -0.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111   -0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255    0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2255   -0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400    0.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9400   -0.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  4 11  1  0
  5 12  1  0
  6 12  1  0
  7 13  2  0
  8 14  2  0
  9 10  1  0
  9 11  1  0
  9 13  1  0
 10 12  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 17  1  0
 15 19  2  0
 16 18  1  0
 16 20  2  0
 17 21  2  0
 18 22  2  0
 19 23  1  0
 20 24  1  0
 21 25  1  0
 22 26  1  0
 23 25  2  0
 24 26  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604699

   Hydrindantin dihydrate

Molecule Features

Natural Product: Yes

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: 358.30

Molecular Weight (Monoisotopic): 358.0689

AlogP: -1.48

#Rotatable Bonds: 1

Polar Surface Area: 155.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.11

CX Basic pKa: ┄

CX LogP: -0.31

CX LogD: -0.31

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.34

Np Likeness Score: 0.45

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays