1-(3,4-Difluorophenyl)-3-((1S,3S)-3-(4-(trifluoromethyl)phenoxy)cyclopentyl)urea

ID: ALA4794172

Chembl Id: CHEMBL4794172

PubChem CID: 156263375

Max Phase: Preclinical

Molecular Formula: C19H17F5N2O2

Molecular Weight: 400.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(F)c(F)c1)N[C@H]1CC[C@H](Oc2ccc(C(F)(F)F)cc2)C1

Standard InChI:  InChI=1S/C19H17F5N2O2/c20-16-8-4-13(10-17(16)21)26-18(27)25-12-3-7-15(9-12)28-14-5-1-11(2-6-14)19(22,23)24/h1-2,4-6,8,10,12,15H,3,7,9H2,(H2,25,26,27)/t12-,15-/m0/s1

Standard InChI Key:  ZZHICNXYKSEJEP-WFASDCNBSA-N

Alternative Forms

1. Parent:

   

   ALA4794172

   ---

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: 400.35

Molecular Weight (Monoisotopic): 400.1210

AlogP: 5.11

#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: 13.29

CX Basic pKa: ┄

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: -1.40

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