ID: ALA5267381

Max Phase: Preclinical

Molecular Formula: C26H36N2O7S2

Molecular Weight: 552.72

Representations

Canonical SMILES:  CCS(=O)(=O)c1ccc(CN(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)nc1

Standard InChI:  InChI=1S/C26H36N2O7S2/c1-4-36(30,31)22-6-5-20(27-15-22)17-28(16-18(2)3)37(32,33)21-7-8-25-23(13-21)24(29)14-26(35-25)19-9-11-34-12-10-19/h5-8,13,15,18-19,24,26,29H,4,9-12,14,16-17H2,1-3H3

Standard InChI Key:  KAXDXWPTWPNBAT-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: 552.72

Molecular Weight (Monoisotopic): 552.1964

AlogP: 3.33

#Rotatable Bonds: 9

Polar Surface Area: 123.10

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.90

CX Basic pKa:

CX LogP: 1.71

CX LogD: 1.71

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.50

Np Likeness Score: -0.58

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