1-(3-cyano-5-(trifluoromethyl)phenyl)-3-(trans-4-(4-(trifluoromethyl)phenoxy)cyclohexyl)urea

ID: ALA4755904

Chembl Id: CHEMBL4755904

Max Phase: Preclinical

Molecular Formula: C22H19F6N3O2

Molecular Weight: 471.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cc(NC(=O)NC2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C22H19F6N3O2/c23-21(24,25)14-1-5-18(6-2-14)33-19-7-3-16(4-8-19)30-20(32)31-17-10-13(12-29)9-15(11-17)22(26,27)28/h1-2,5-6,9-11,16,19H,3-4,7-8H2,(H2,30,31,32)

Standard InChI Key:  PAFJUCOAUUKTIT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4755904

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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: 471.40

Molecular Weight (Monoisotopic): 471.1381

AlogP: 6.11

#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: 12.95

CX Basic pKa: ┄

CX LogP: 5.46

CX LogD: 5.46

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -1.36

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