ID: ALA4226803

Max Phase: Preclinical

Molecular Formula: C25H36N2O5S2

Molecular Weight: 508.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c([S@@](C)(=N)=O)c2)cc1

Standard InChI:  InChI=1S/C25H36N2O5S2/c1-5-20-6-8-22(9-7-20)27(17-19(2)3)34(29,30)23-10-11-24(25(16-23)33(4,26)28)32-18-21-12-14-31-15-13-21/h6-11,16,19,21,26H,5,12-15,17-18H2,1-4H3/t33-/m0/s1

Standard InChI Key:  OZSLLZRELNMFLA-XIFFEERXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 508.71

Molecular Weight (Monoisotopic): 508.2066

AlogP: 4.94

#Rotatable Bonds: 10

Polar Surface Area: 96.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.06

CX LogP: 4.00

CX LogD: 4.00

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -1.27

References

1. Ouvry G, Bihl F, Bouix-Peter C, Christin O, Defoin-Platel C, Deret S, Feret C, Froude D, Hacini-Rachinel F, Harris CS, Hervouet C, Lafitte G, Luzy AP, Musicki B, Orfila D, Parnet V, Pascau C, Pascau J, Pierre R, Raffin C, Rossio P, Spiesse D, Taquet N, Thoreau E, Vatinel R, Vial E, Hennequin LF..  (2018)  Sulfoximines as potent RORγ inverse agonists.,  28  (8): [PMID:29571573] [10.1016/j.bmcl.2018.03.041]

Source

Source(1):

• Scientific Literature