2-tert-butoxy-4-(3-methyl-3-(5-(methylsulfonyl)isoindolin-2-yl)butyl)phenol

ID: ALA4846092

Cas Number: 1802632-22-9

PubChem CID: 118278088

Product Number: C650901, Order Now?

Max Phase: Preclinical

Molecular Formula: C24H33NO4S

Molecular Weight: 431.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)Oc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1O

Standard InChI:  InChI=1S/C24H33NO4S/c1-23(2,3)29-22-13-17(7-10-21(22)26)11-12-24(4,5)25-15-18-8-9-20(30(6,27)28)14-19(18)16-25/h7-10,13-14,26H,11-12,15-16H2,1-6H3

Standard InChI Key:  ISQAPFMBJFZOLG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   24.6828  -15.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6870  -16.3663    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.3998  -15.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0144  -18.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6059  -17.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1928  -18.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0318  -16.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0307  -17.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7458  -17.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4627  -17.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4598  -16.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7441  -16.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3169  -16.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1781  -17.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8923  -17.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3219  -17.3558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3156  -17.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3149  -18.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5998  -19.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0294  -19.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0729  -17.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4076  -16.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2157  -16.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6250  -17.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4480  -17.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8628  -16.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4484  -15.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6268  -15.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3079  -19.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0998  -17.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  5  4  1  0
  6  5  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  7 13  1  0
 10 14  1  0
 14 15  1  0
 15  5  1  0
  5 16  1  0
  8 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 24  1  0
 23 22  1  0
 22 16  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 23  1  0
 18 29  1  0
 26  2  1  0
  2 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4846092

   CT1812

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: 431.60

Molecular Weight (Monoisotopic): 431.2130

AlogP: 4.70

#Rotatable Bonds: 6

Polar Surface Area: 66.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.24

CX Basic pKa: 5.80

CX LogP: 4.25

CX LogD: 4.24

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.72

Np Likeness Score: -0.62

References

1. Rishton GM, Look GC, Ni ZJ, Zhang J, Wang Y, Huang Y, Wu X, Izzo NJ, LaBarbera KM, Limegrover CS, Rehak C, Yurko R, Catalano SM..  (2021)  Discovery of Investigational Drug CT1812, an Antagonist of the Sigma-2 Receptor Complex for Alzheimer's Disease.,  12  (9.0): [PMID:34531947] [10.1021/acsmedchemlett.1c00048]

Source

Source(1):

• Scientific Literature