1-(3-Cyano-5-fluorophenyl)-3-(trans-4-(4-(trifluoromethyl)phenoxy)cyclohexyl)urea

ID: ALA4799710

Chembl Id: CHEMBL4799710

PubChem CID: 156252354

Max Phase: Preclinical

Molecular Formula: C21H19F4N3O2

Molecular Weight: 421.39

Molecule Type: Unknown

Names and Identifiers

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

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

Standard InChI Key:  HABMSYNHFAYKLE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4799710

   ---

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: 12.72

CX Basic pKa: ┄

CX LogP: 4.72

CX LogD: 4.72

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: -1.61

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