4-[({3-[2-Chloro-6-(trifluoromethyl)phenyl]-5-(furan-2-yl)-1,2-oxazol-4-yl}methyl)amino]benzoic Acid

ID: ALA4469931

Chembl Id: CHEMBL4469931

PubChem CID: 154649064

Max Phase: Preclinical

Molecular Formula: C22H14ClF3N2O4

Molecular Weight: 462.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccco2)cc1

Standard InChI:  InChI=1S/C22H14ClF3N2O4/c23-16-4-1-3-15(22(24,25)26)18(16)19-14(20(32-28-19)17-5-2-10-31-17)11-27-13-8-6-12(7-9-13)21(29)30/h1-10,27H,11H2,(H,29,30)

Standard InChI Key:  KGDXXEJWJHMLSL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4469931

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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

Calculated Properties

Molecular Weight: 462.81

Molecular Weight (Monoisotopic): 462.0594

AlogP: 6.58

#Rotatable Bonds: 6

Polar Surface Area: 88.50

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.73

CX Basic pKa: 2.21

CX LogP: 5.34

CX LogD: 2.71

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -1.31

References

1. Meijer FA, Doveston RG, de Vries RMJM, Vos GM, Vos AAA, Leysen S, Scheepstra M, Ottmann C, Milroy LG, Brunsveld L..  (2020)  Ligand-Based Design of Allosteric Retinoic Acid Receptor-Related Orphan Receptor γt (RORγt) Inverse Agonists.,  63  (1): [PMID:31821760] [10.1021/acs.jmedchem.9b01372]

Source

Source(1):

• Scientific Literature