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

ID: ALA4788772

Chembl Id: CHEMBL4788772

PubChem CID: 156263312

Max Phase: Preclinical

Molecular Formula: C20H18F3N3O2

Molecular Weight: 389.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cccc(NC(=O)N[C@H]2CC[C@H](Oc3ccc(C(F)(F)F)cc3)C2)c1

Standard InChI:  InChI=1S/C20H18F3N3O2/c21-20(22,23)14-4-7-17(8-5-14)28-18-9-6-16(11-18)26-19(27)25-15-3-1-2-13(10-15)12-24/h1-5,7-8,10,16,18H,6,9,11H2,(H2,25,26,27)/t16-,18-/m0/s1

Standard InChI Key:  APVMSJXBNLGWAJ-WMZOPIPTSA-N

Alternative Forms

1. Parent:

   

   ALA4788772

   ---

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: 389.38

Molecular Weight (Monoisotopic): 389.1351

AlogP: 4.70

#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: 13.19

CX Basic pKa: ┄

CX LogP: 4.06

CX LogD: 4.06

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.80

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