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

ID: ALA5203251

Chembl Id: CHEMBL5203251

PubChem CID: 163322325

Max Phase: Preclinical

Molecular Formula: C24H22ClF3N6O3

Molecular Weight: 534.93

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1nc(COc2ccc(CCCCn3ccnn3)cc2)co1

Standard InChI:  InChI=1S/C24H22ClF3N6O3/c25-21-9-6-17(13-20(21)24(26,27)28)30-22(35)32-23-31-18(15-37-23)14-36-19-7-4-16(5-8-19)3-1-2-11-34-12-10-29-33-34/h4-10,12-13,15H,1-3,11,14H2,(H2,30,31,32,35)

Standard InChI Key:  LGWUGQFHDRPHIO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5203251

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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: 534.93

Molecular Weight (Monoisotopic): 534.1394

AlogP: 6.18

#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: 5.82

CX LogD: 5.49

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: -1.85

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