2-(6-(3-(Difluoromethoxy)-5-fluorophenyl)-1-((3-(trifluoromethyl)phenyl)sulfonyl)indolin-2-yl)-1-(1,1-dioxidothiomorpholino)ethanone

ID: ALA4539929

PubChem CID: 155549607

Max Phase: Preclinical

Molecular Formula: C28H24F6N2O6S2

Molecular Weight: 662.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CC1Cc2ccc(-c3cc(F)cc(OC(F)F)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCS(=O)(=O)CC1

Standard InChI:  InChI=1S/C28H24F6N2O6S2/c29-21-10-19(12-23(15-21)42-27(30)31)17-4-5-18-11-22(16-26(37)35-6-8-43(38,39)9-7-35)36(25(18)13-17)44(40,41)24-3-1-2-20(14-24)28(32,33)34/h1-5,10,12-15,22,27H,6-9,11,16H2

Standard InChI Key:  YOPOGYJNBZJICV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4539929

   ---

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: 662.63

Molecular Weight (Monoisotopic): 662.0980

AlogP: 4.88

#Rotatable Bonds: 7

Polar Surface Area: 101.06

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.33

Np Likeness Score: -1.61

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