Methyl-4-((N-(2'-fluoro-4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,1'-biphenyl]-4-yl)sulfamoyl)methyl)benzoate

ID: ALA4455520

Chembl Id: CHEMBL4455520

PubChem CID: 138698013

Max Phase: Preclinical

Molecular Formula: C24H18F7NO5S

Molecular Weight: 565.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(CS(=O)(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1

Standard InChI:  InChI=1S/C24H18F7NO5S/c1-37-21(33)16-4-2-14(3-5-16)13-38(35,36)32-18-9-6-15(7-10-18)19-11-8-17(12-20(19)25)22(34,23(26,27)28)24(29,30)31/h2-12,32,34H,13H2,1H3

Standard InChI Key:  TTYJSEXJXBHJKM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4455520

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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: 565.46

Molecular Weight (Monoisotopic): 565.0794

AlogP: 5.53

#Rotatable Bonds: 7

Polar Surface Area: 92.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.33

CX Basic pKa: ┄

CX LogP: 5.14

CX LogD: 4.80

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.29

Np Likeness Score: -0.97

References

1. Zhang Y, Wu X, Xue X, Li C, Wang J, Wang R, Zhang C, Wang C, Shi Y, Zou L, Li Q, Huang Z, Hao X, Loomes K, Wu D, Chen HW, Xu J, Xu Y..  (2019)  Discovery and Characterization of XY101, a Potent, Selective, and Orally Bioavailable RORγ Inverse Agonist for Treatment of Castration-Resistant Prostate Cancer.,  62  (9): [PMID:30964293] [10.1021/acs.jmedchem.9b00327]

Source

Source(1):

• Scientific Literature