1-(trans-3-(4-(Trifluoromethyl)phenoxy)cyclobutyl)-3-(3-(trifluoromethyl)phenyl)urea

ID: ALA4797259

Chembl Id: CHEMBL4797259

PubChem CID: 156263222

Max Phase: Preclinical

Molecular Formula: C19H16F6N2O2

Molecular Weight: 418.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(C(F)(F)F)c1)NC1CC(Oc2ccc(C(F)(F)F)cc2)C1

Standard InChI:  InChI=1S/C19H16F6N2O2/c20-18(21,22)11-4-6-15(7-5-11)29-16-9-14(10-16)27-17(28)26-13-3-1-2-12(8-13)19(23,24)25/h1-8,14,16H,9-10H2,(H2,26,27,28)

Standard InChI Key:  GXOANEGUNWLBMM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4797259

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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: 418.34

Molecular Weight (Monoisotopic): 418.1116

AlogP: 5.46

#Rotatable Bonds: 4

Polar Surface Area: 50.36

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.30

CX Basic pKa: ┄

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -1.14

References

1. Zhang,Q.; Du,R.; Reis Monteiro Dos Santos,GR.; Yefidoff-Freedman,R.; Bohm,A.; Halperin,J.; Chorev,M.; Aktas,BH..  (2020)  New activators of eIF2α Kinase Heme-Regulated Inhibitor (HRI) with improved biophysical properties.,  187  [PMID:31881453] [10.1016/j.ejmech.2019.111973]

2. Zhang,Q.; Du,R.; Reis Monteiro Dos Santos,GR.; Yefidoff-Freedman,R.; Bohm,A.; Halperin,J.; Chorev,M.; Aktas,BH..  (2020)  New activators of eIF2α Kinase Heme-Regulated Inhibitor (HRI) with improved biophysical properties.,  187  [PMID:31881453] [10.1016/j.ejmech.2019.111973]

Source

Source(1):

• Scientific Literature