ID: ALA5269692

Max Phase: Preclinical

Molecular Formula: C25H30N2O5S

Molecular Weight: 470.59

Representations

Canonical SMILES:  CC(C)CN(c1ccc(C#N)cc1)S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2

Standard InChI:  InChI=1S/C25H30N2O5S/c1-17(2)16-27(20-5-3-18(15-26)4-6-20)33(29,30)21-7-8-24-22(13-21)23(28)14-25(32-24)19-9-11-31-12-10-19/h3-8,13,17,19,23,25,28H,9-12,14,16H2,1-2H3

Standard InChI Key:  PJPJJBJFQJJXGC-UHFFFAOYSA-N

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

Properties

Molecular Weight: 470.59

Molecular Weight (Monoisotopic): 470.1875

AlogP: 4.02

#Rotatable Bonds: 6

Polar Surface Area: 99.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.90

CX Basic pKa:

CX LogP: 3.29

CX LogD: 3.29

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.68

Np Likeness Score: -0.53

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