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

ID: ALA4784497

Chembl Id: CHEMBL4784497

PubChem CID: 156263219

Max Phase: Preclinical

Molecular Formula: C19H15F4N3O2

Molecular Weight: 393.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cc(F)cc(NC(=O)NC2CC(Oc3ccc(C(F)(F)F)cc3)C2)c1

Standard InChI:  InChI=1S/C19H15F4N3O2/c20-13-5-11(10-24)6-14(7-13)25-18(27)26-15-8-17(9-15)28-16-3-1-12(2-4-16)19(21,22)23/h1-7,15,17H,8-9H2,(H2,25,26,27)

Standard InChI Key:  VTGIXJYDQVFBSS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4784497

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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: 393.34

Molecular Weight (Monoisotopic): 393.1100

AlogP: 4.45

#Rotatable Bonds: 4

Polar Surface Area: 74.15

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.72

CX Basic pKa: ┄

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.75

Np Likeness Score: -1.59

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