1-(3,4-difluorophenyl)-3-(trans-3-(4-(trifluoromethyl)phenoxy)cyclobutyl)urea

ID: ALA4793487

Chembl Id: CHEMBL4793487

PubChem CID: 156252300

Max Phase: Preclinical

Molecular Formula: C18H15F5N2O2

Molecular Weight: 386.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(F)c(F)c1)NC1CC(Oc2ccc(C(F)(F)F)cc2)C1

Standard InChI:  InChI=1S/C18H15F5N2O2/c19-15-6-3-11(9-16(15)20)24-17(26)25-12-7-14(8-12)27-13-4-1-10(2-5-13)18(21,22)23/h1-6,9,12,14H,7-8H2,(H2,24,25,26)

Standard InChI Key:  QRKKDOLWPMPJKA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4793487

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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: 386.32

Molecular Weight (Monoisotopic): 386.1054

AlogP: 4.72

#Rotatable Bonds: 4

Polar Surface Area: 50.36

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.29

CX Basic pKa: ┄

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: -1.56

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