N-Cyclobutyl-N-(4-ethylphenyl)-4-hydroxy-2-(tetrahydro-2H-pyran-4-yl)chromane-6-sulfonamide

ID: ALA5285102

Chembl Id: CHEMBL5285102

Max Phase: Preclinical

Molecular Formula: C26H33NO5S

Molecular Weight: 471.62

Names and Identifiers

Canonical SMILES:  CCc1ccc(N(C2CCC2)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)cc1

Standard InChI:  InChI=1S/C26H33NO5S/c1-2-18-6-8-21(9-7-18)27(20-4-3-5-20)33(29,30)22-10-11-25-23(16-22)24(28)17-26(32-25)19-12-14-31-15-13-19/h6-11,16,19-20,24,26,28H,2-5,12-15,17H2,1H3

Standard InChI Key:  NIQAXHRTVPHVOC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285102

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 471.62

Molecular Weight (Monoisotopic): 471.2079

AlogP: 4.61

#Rotatable Bonds: 6

Polar Surface Area: 76.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.90

CX Basic pKa: ┄

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.67

Np Likeness Score: -0.08

References

1. Chen L, Su M, Jin Q, Wang W, Wang CG, Assani I, Wang MX, Zhao SF, Lv SM, Wang JW, Sun B, Li Y, Liao ZX..  (2021)  Discovery of Chromane-6-Sulfonamide Derivative as a Potent, Selective, and Orally Available Novel Retinoic Acid Receptor-Related Orphan Receptor γt Inverse Agonist.,  64  (21.0): [PMID:34723528] [10.1021/acs.jmedchem.1c01436]

Source

Source(1):

• Scientific Literature