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

ID: ALA4789008

Chembl Id: CHEMBL4789008

Max Phase: Preclinical

Molecular Formula: C21H20F3N3O2

Molecular Weight: 403.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cccc(NC(=O)NC2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)c1

Standard InChI:  InChI=1S/C21H20F3N3O2/c22-21(23,24)15-4-8-18(9-5-15)29-19-10-6-16(7-11-19)26-20(28)27-17-3-1-2-14(12-17)13-25/h1-5,8-9,12,16,19H,6-7,10-11H2,(H2,26,27,28)

Standard InChI Key:  PGKUTWCMQARBMO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4789008

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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: 403.40

Molecular Weight (Monoisotopic): 403.1508

AlogP: 5.09

#Rotatable Bonds: 4

Polar Surface Area: 74.15

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.19

CX Basic pKa: ┄

CX LogP: 4.58

CX LogD: 4.58

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.75

Np Likeness Score: -1.58

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