N-(2'-Fluoro-4'-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-[1,1'-biphenyl]-4-yl)heptanamide

ID: ALA4465197

Chembl Id: CHEMBL4465197

PubChem CID: 130261792

Max Phase: Preclinical

Molecular Formula: C22H22F7NO2

Molecular Weight: 465.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCC(=O)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1

Standard InChI:  InChI=1S/C22H22F7NO2/c1-2-3-4-5-6-19(31)30-16-10-7-14(8-11-16)17-12-9-15(13-18(17)23)20(32,21(24,25)26)22(27,28)29/h7-13,32H,2-6H2,1H3,(H,30,31)

Standard InChI Key:  GZCWOXGIKJYICC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4465197

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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: 465.41

Molecular Weight (Monoisotopic): 465.1539

AlogP: 6.71

#Rotatable Bonds: 8

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.33

CX Basic pKa: ┄

CX LogP: 6.61

CX LogD: 6.27

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -0.70

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