ID: ALA4289114

Max Phase: Preclinical

Molecular Formula: C17H8BrClF3NOS

Molecular Weight: 446.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccccc1Cl)c1scnc1-c1cc(Br)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C17H8BrClF3NOS/c18-11-6-9(5-10(7-11)17(20,21)22)14-16(25-8-23-14)15(24)12-3-1-2-4-13(12)19/h1-8H

Standard InChI Key:  YCNNTLXYIAKFTK-UHFFFAOYSA-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: 446.68

Molecular Weight (Monoisotopic): 444.9151

AlogP: 6.48

#Rotatable Bonds: 3

Polar Surface Area: 29.96

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.38

CX LogP: 6.51

CX LogD: 6.51

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.43

Np Likeness Score: -1.61

References

1. Doebelin C, Patouret R, Garcia-Ordonez RD, Chang MR, Dharmarajan V, Novick S, Ciesla A, Campbell S, Solt LA, Griffin PR, Kamenecka TM..  (2018)  Identification of potent RORβ modulators: Scaffold variation.,  28  (19): [PMID:30143422] [10.1016/j.bmcl.2018.08.017]

Source

Source(1):

• Scientific Literature