1-(3-Cyano-5-(trifluoromethyl)phenyl)-3-((1S,3S)-3-(4-(trifluoromethyl)phenoxy)cyclopentyl)urea

ID: ALA4794045

Chembl Id: CHEMBL4794045

PubChem CID: 156263311

Max Phase: Preclinical

Molecular Formula: C21H17F6N3O2

Molecular Weight: 457.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cc(NC(=O)N[C@H]2CC[C@H](Oc3ccc(C(F)(F)F)cc3)C2)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C21H17F6N3O2/c22-20(23,24)13-1-4-17(5-2-13)32-18-6-3-15(10-18)29-19(31)30-16-8-12(11-28)7-14(9-16)21(25,26)27/h1-2,4-5,7-9,15,18H,3,6,10H2,(H2,29,30,31)/t15-,18-/m0/s1

Standard InChI Key:  STLDUJJLGFXUIQ-YJBOKZPZSA-N

Alternative Forms

1. Parent:

   

   ALA4794045

   ---

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: 457.37

Molecular Weight (Monoisotopic): 457.1225

AlogP: 5.72

#Rotatable Bonds: 4

Polar Surface Area: 74.15

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.95

CX Basic pKa: ┄

CX LogP: 4.94

CX LogD: 4.94

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -1.19

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