2-(4-((3-(2,6-Dichloro-2'-(trifluoromethoxy)-[1,1'-biphenyl]-4-yl)ureido)methyl)phenyl)acetic acid

ID: ALA4786768

Chembl Id: CHEMBL4786768

PubChem CID: 138583953

Max Phase: Preclinical

Molecular Formula: C23H17Cl2F3N2O4

Molecular Weight: 513.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)Cc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1

Standard InChI:  InChI=1S/C23H17Cl2F3N2O4/c24-17-10-15(30-22(33)29-12-14-7-5-13(6-8-14)9-20(31)32)11-18(25)21(17)16-3-1-2-4-19(16)34-23(26,27)28/h1-8,10-11H,9,12H2,(H,31,32)(H2,29,30,33)

Standard InChI Key:  ZBAVYJYWRYFFEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4786768

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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: 513.30

Molecular Weight (Monoisotopic): 512.0517

AlogP: 6.51

#Rotatable Bonds: 7

Polar Surface Area: 87.66

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.13

CX Basic pKa: ┄

CX LogP: 6.75

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -1.11

References

1. Sun N,Huang Y,Yu M,Zhao Y,Chen JA,Zhu C,Song M,Guo H,Xie Q,Wang Y.  (2020)  Discovery of carboxyl-containing biaryl ureas as potent RORγt inverse agonists.,  202  [PMID:32698100] [10.1016/j.ejmech.2020.112536]

Source

Source(1):

• Scientific Literature