1-(2,3-Difluorophenyl)-3-(trans-4-(4-(trifluoromethyl)phenoxy)cyclohexyl)urea

ID: ALA4754644

Chembl Id: CHEMBL4754644

PubChem CID: 156263373

Max Phase: Preclinical

Molecular Formula: C20H19F5N2O2

Molecular Weight: 414.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(F)c1F)NC1CCC(Oc2ccc(C(F)(F)F)cc2)CC1

Standard InChI:  InChI=1S/C20H19F5N2O2/c21-16-2-1-3-17(18(16)22)27-19(28)26-13-6-10-15(11-7-13)29-14-8-4-12(5-9-14)20(23,24)25/h1-5,8-9,13,15H,6-7,10-11H2,(H2,26,27,28)

Standard InChI Key:  UUVNIRQUZYHQLS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4754644

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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: 414.37

Molecular Weight (Monoisotopic): 414.1367

AlogP: 5.50

#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: 11.30

CX Basic pKa: ┄

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -1.51

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]

Source

Source(1):

• Scientific Literature