1-(4-((4-(4-(1H-1,2,3-triazol-1-yl)butyl)phenoxy)methyl)oxazol-2-yl)-3-(4-(trifluoromethyl)phenyl)urea

ID: ALA5187259

Chembl Id: CHEMBL5187259

PubChem CID: 163322324

Max Phase: Preclinical

Molecular Formula: C24H23F3N6O3

Molecular Weight: 500.48

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(C(F)(F)F)cc1)Nc1nc(COc2ccc(CCCCn3ccnn3)cc2)co1

Standard InChI:  InChI=1S/C24H23F3N6O3/c25-24(26,27)18-6-8-19(9-7-18)29-22(34)31-23-30-20(16-36-23)15-35-21-10-4-17(5-11-21)3-1-2-13-33-14-12-28-32-33/h4-12,14,16H,1-3,13,15H2,(H2,29,30,31,34)

Standard InChI Key:  FMAUNNHWYUDVKV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5187259

   ---

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: 500.48

Molecular Weight (Monoisotopic): 500.1784

AlogP: 5.53

#Rotatable Bonds: 10

Polar Surface Area: 107.10

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.29

CX Basic pKa: 0.70

CX LogP: 5.22

CX LogD: 4.89

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -1.71

References

1. Lu J, Wang X, Ge S, Hou Y, Lv Y, He H, Wang C..  (2022)  Synthesis and evaluation of new potential anti-pseudo-allergic agents.,  59  [PMID:35065236] [10.1016/j.bmcl.2022.128575]

Source

Source(1):

• Scientific Literature