1-(5-Fluoro-2-methylphenyl)-3-(trans-4-(4-(trifluoromethyl)phenoxy)cyclohexyl)urea

ID: ALA4782168

Chembl Id: CHEMBL4782168

PubChem CID: 156263372

Max Phase: Preclinical

Molecular Formula: C21H22F4N2O2

Molecular Weight: 410.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(F)cc1NC(=O)NC1CCC(Oc2ccc(C(F)(F)F)cc2)CC1

Standard InChI:  InChI=1S/C21H22F4N2O2/c1-13-2-5-15(22)12-19(13)27-20(28)26-16-6-10-18(11-7-16)29-17-8-3-14(4-9-17)21(23,24)25/h2-5,8-9,12,16,18H,6-7,10-11H2,1H3,(H2,26,27,28)

Standard InChI Key:  APMNVQWXHMDANT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4782168

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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: 410.41

Molecular Weight (Monoisotopic): 410.1617

AlogP: 5.66

#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: 13.11

CX Basic pKa: ┄

CX LogP: 5.38

CX LogD: 5.38

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: -1.54

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