2-{[(5-bromo-2-{[3-(trifluoromethoxy)phenyl]methoxy}phenyl)methyl]amino}ethan-1-ol

ID: ALA5273364

Chembl Id: CHEMBL5273364

Max Phase: Preclinical

Molecular Formula: C17H17BrF3NO3

Molecular Weight: 420.23

Names and Identifiers

Canonical SMILES:  OCCNCc1cc(Br)ccc1OCc1cccc(OC(F)(F)F)c1

Standard InChI:  InChI=1S/C17H17BrF3NO3/c18-14-4-5-16(13(9-14)10-22-6-7-23)24-11-12-2-1-3-15(8-12)25-17(19,20)21/h1-5,8-9,22-23H,6-7,10-11H2

Standard InChI Key:  FUYSDKCEPZFKSP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273364

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 420.23

Molecular Weight (Monoisotopic): 419.0344

AlogP: 4.01

#Rotatable Bonds: 8

Polar Surface Area: 50.72

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.15

CX LogP: 4.61

CX LogD: 3.79

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.63

Np Likeness Score: -0.97

References

1. Li P, Liu HM..  (2020)  Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors.,  191  [PMID:32092586] [10.1016/j.ejmech.2020.112107]

Source

Source(1):

• Scientific Literature