1-(3-Cyano-4-fluorophenyl)-3-(trans-4-(4-(trifluoromethyl)phenoxy)cyclohexyl)urea

ID: ALA4761012

Chembl Id: CHEMBL4761012

PubChem CID: 162660276

Max Phase: Preclinical

Molecular Formula: C21H19F4N3O2

Molecular Weight: 421.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cc(NC(=O)NC2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)ccc1F

Standard InChI:  InChI=1S/C21H19F4N3O2/c22-19-10-5-16(11-13(19)12-26)28-20(29)27-15-3-8-18(9-4-15)30-17-6-1-14(2-7-17)21(23,24)25/h1-2,5-7,10-11,15,18H,3-4,8-9H2,(H2,27,28,29)

Standard InChI Key:  LVCKXHBVNFZTAX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4761012

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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: 421.39

Molecular Weight (Monoisotopic): 421.1413

AlogP: 5.23

#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: 13.51

CX Basic pKa: ┄

CX LogP: 4.72

CX LogD: 4.72

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: -1.63

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