(1-methyl-1H-indo1-3-yl)(1H-indol-3-yl)(4-(trifluoromethyl)phenyl)methylium methanesulfonate

ID: ALA4867199

PubChem CID: 164625090

Max Phase: Preclinical

Molecular Formula: C26H21F3N2O3S

Molecular Weight: 403.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)[O-].Cn1cc([C+](c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21

Standard InChI:  InChI=1S/C25H18F3N2.CH4O3S/c1-30-15-21(19-7-3-5-9-23(19)30)24(16-10-12-17(13-11-16)25(26,27)28)20-14-29-22-8-4-2-6-18(20)22;1-5(2,3)4/h2-15,29H,1H3;1H3,(H,2,3,4)/q+1;/p-1

Standard InChI Key:  PXFDXVREKLYKIR-UHFFFAOYSA-M

Molfile:  

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  1  2  1  0
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M  CHG  2   3  -1  21   1
M  END

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: 403.43

Molecular Weight (Monoisotopic): 403.1417

AlogP: 6.70

#Rotatable Bonds: 3

Polar Surface Area: 20.72

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.32

Np Likeness Score: -0.55

References

1. Tu X, Chen X, Zhang D, Gao M, Liang J, Bao G, Zhang J, Peng S, Zhang X, Zeng Z, Su Y..  (2021)  Optimization of novel oxidative DIMs as Nur77 modulators of the Nur77-Bcl-2 apoptotic pathway.,  211  [PMID:33279290] [10.1016/j.ejmech.2020.113020]

2. Zhan, Yanyan Y and 22 more authors.  2008-09  Cytosporone B is an agonist for nuclear orphan receptor Nur77.  [PMID:18690216]

Source

Source(1):

• Scientific Literature