ID: ALA4643996

Max Phase: Preclinical

Molecular Formula: C23H26Cl2F4N4O5S2

Molecular Weight: 649.52

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F

Standard InChI:  InChI=1S/C23H26Cl2F4N4O5S2/c1-11(23(27,28)29)32-40(37,38)14-5-4-13(15(24)16(14)25)18-17(21(35)33-8-6-12(26)7-9-33)31-20(39-18)19(34)30-10-22(2,3)36/h4-5,11-12,32,36H,6-10H2,1-3H3,(H,30,34)/t11-/m0/s1

Standard InChI Key:  VZRCTKJCGGBKBW-NSHDSACASA-N

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

Properties

Molecular Weight: 649.52

Molecular Weight (Monoisotopic): 648.0658

AlogP: 4.42

#Rotatable Bonds: 8

Polar Surface Area: 128.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.69

CX Basic pKa:

CX LogP: 3.04

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.36

Np Likeness Score: -1.09

References

1. Gege C, Albers M, Kinzel O, Kleymann G, Schlüter T, Steeneck C, Hoffmann T, Xue X, Cummings MD, Spurlino J, Milligan C, Fourie AM, Edwards JP, Leonard K, Coe K, Scott B, Pippel D, Goldberg SD..  (2020)  Optimization and biological evaluation of thiazole-bis-amide inverse agonists of RORγt.,  30  (12): [PMID:32336498] [10.1016/j.bmcl.2020.127205]

Source

Source(1):

• Scientific Literature