1-(3-Bromo-5-(trifluoromethyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea

ID: ALA5198397

Chembl Id: CHEMBL5198397

PubChem CID: 164946936

Max Phase: Preclinical

Molecular Formula: C15H9BrF6N2O

Molecular Weight: 427.14

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(C(F)(F)F)cc1)Nc1cc(Br)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C15H9BrF6N2O/c16-10-5-9(15(20,21)22)6-12(7-10)24-13(25)23-11-3-1-8(2-4-11)14(17,18)19/h1-7H,(H2,23,24,25)

Standard InChI Key:  JNXRIZGKBXONEK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5198397

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 427.14

Molecular Weight (Monoisotopic): 425.9802

AlogP: 6.13

#Rotatable Bonds: 2

Polar Surface Area: 41.13

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.33

CX Basic pKa:

CX LogP: 5.64

CX LogD: 5.64

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: -1.42

References

1. Wang C, Hu T, Lu J, Lv Y, Ge S, Hou Y, He H..  (2022)  Convenient Diaryl Ureas as Promising Anti-pseudo-allergic Agents.,  65  (15.0): [PMID:35876064] [10.1021/acs.jmedchem.2c00846]

Source

Source(1):

• Scientific Literature