1-(4-(4-(trifluoromethyl)phenoxy)cyclohexyl)-3-(3-(trifluoromethyl)phenyl)urea

ID: ALA4759210

Chembl Id: CHEMBL4759210

Max Phase: Preclinical

Molecular Formula: C21H20F6N2O2

Molecular Weight: 446.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(C(F)(F)F)c1)NC1CCC(Oc2ccc(C(F)(F)F)cc2)CC1

Standard InChI:  InChI=1S/C21H20F6N2O2/c22-20(23,24)13-4-8-17(9-5-13)31-18-10-6-15(7-11-18)28-19(30)29-16-3-1-2-14(12-16)21(25,26)27/h1-5,8-9,12,15,18H,6-7,10-11H2,(H2,28,29,30)

Standard InChI Key:  MFRDVPYKJUYMDN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4759210

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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: 446.39

Molecular Weight (Monoisotopic): 446.1429

AlogP: 6.24

#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: 5.60

CX LogD: 5.60

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.55

Np Likeness Score: -1.19

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