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

ID: ALA4514441

PubChem CID: 154649071

Max Phase: Preclinical

Molecular Formula: C28H18ClF3N2O3

Molecular Weight: 522.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cccc3ccccc23)cc1

Standard InChI:  InChI=1S/C28H18ClF3N2O3/c29-23-10-4-9-22(28(30,31)32)24(23)25-21(15-33-18-13-11-17(12-14-18)27(35)36)26(37-34-25)20-8-3-6-16-5-1-2-7-19(16)20/h1-14,33H,15H2,(H,35,36)

Standard InChI Key:  DMVADCNPPAGEPV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514441

   ---

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: 522.91

Molecular Weight (Monoisotopic): 522.0958

AlogP: 8.14

#Rotatable Bonds: 6

Polar Surface Area: 75.36

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.73

CX Basic pKa: 2.21

CX LogP: 7.26

CX LogD: 4.64

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: -0.97

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