6-((2-Chloro-6-fluorobenzyl)oxy)-1-((3-(trifluoromethyl)phenyl)sulfonyl)indoline

ID: ALA4540555

PubChem CID: 155549587

Max Phase: Preclinical

Molecular Formula: C22H16ClF4NO3S

Molecular Weight: 485.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCc2ccc(OCc3c(F)cccc3Cl)cc21

Standard InChI:  InChI=1S/C22H16ClF4NO3S/c23-19-5-2-6-20(24)18(19)13-31-16-8-7-14-9-10-28(21(14)12-16)32(29,30)17-4-1-3-15(11-17)22(25,26)27/h1-8,11-12H,9-10,13H2

Standard InChI Key:  CHMUJIGPMFODBS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    8.1411   -3.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3422   -3.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6284   -5.3566    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    9.1858   -4.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6943   -4.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479   -3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1062   -3.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3551   -2.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7930   -2.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9903   -2.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6632   -4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145   -5.1217    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4686   -4.1571    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2450   -4.9163    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 25 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4540555

   ---

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: 485.89

Molecular Weight (Monoisotopic): 485.0476

AlogP: 5.83

#Rotatable Bonds: 5

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.92

CX LogD: 5.92

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -1.98

References

1. Zhu Y, Sun N, Yu M, Guo H, Xie Q, Wang Y..  (2019)  Discovery of aryl-substituted indole and indoline derivatives as RORγt agonists.,  182  [PMID:31425906] [10.1016/j.ejmech.2019.111589]

Source

Source(1):

• Scientific Literature