1-(5-Fluoro-2-methylphenyl)-3-((1S,3S)-3-(4-(trifluoromethyl)phenoxy)cyclopentyl)urea

ID: ALA4756824

Chembl Id: CHEMBL4756824

PubChem CID: 156263221

Max Phase: Preclinical

Molecular Formula: C20H20F4N2O2

Molecular Weight: 396.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(F)cc1NC(=O)N[C@H]1CC[C@H](Oc2ccc(C(F)(F)F)cc2)C1

Standard InChI:  InChI=1S/C20H20F4N2O2/c1-12-2-5-14(21)10-18(12)26-19(27)25-15-6-9-17(11-15)28-16-7-3-13(4-8-16)20(22,23)24/h2-5,7-8,10,15,17H,6,9,11H2,1H3,(H2,25,26,27)/t15-,17-/m0/s1

Standard InChI Key:  ZZFAZBFQLWGLFI-RDJZCZTQSA-N

Alternative Forms

1. Parent:

   

   ALA4756824

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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: 396.38

Molecular Weight (Monoisotopic): 396.1461

AlogP: 5.27

#Rotatable Bonds: 4

Polar Surface Area: 50.36

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.11

CX Basic pKa: ┄

CX LogP: 4.86

CX LogD: 4.86

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -1.35

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