ID: ALA5176244

Max Phase: Preclinical

Molecular Formula: C14H9BrF4N2O

Molecular Weight: 377.13

Representations

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

Standard InChI:  InChI=1S/C14H9BrF4N2O/c15-9-5-8(14(17,18)19)6-12(7-9)21-13(22)20-11-3-1-10(16)2-4-11/h1-7H,(H2,20,21,22)

Standard InChI Key:  YPLWGCLBHVERLS-UHFFFAOYSA-N

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

Properties

Molecular Weight: 377.13

Molecular Weight (Monoisotopic): 375.9834

AlogP: 5.25

#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: 11.39

CX Basic pKa:

CX LogP: 4.91

CX LogD: 4.91

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: -1.83

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