2-(2-fluoro-4-((5-fluorobenzo[d]thiazol-2-yl)oxy)phenyl)-N-(4-fluorphenethyl)acetamide

ID: ALA4537609

PubChem CID: 155548442

Max Phase: Preclinical

Molecular Formula: C23H17F3N2O2S

Molecular Weight: 442.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(Oc2nc3cc(F)ccc3s2)cc1F)NCCc1ccc(F)cc1

Standard InChI:  InChI=1S/C23H17F3N2O2S/c24-16-4-1-14(2-5-16)9-10-27-22(29)11-15-3-7-18(13-19(15)26)30-23-28-20-12-17(25)6-8-21(20)31-23/h1-8,12-13H,9-11H2,(H,27,29)

Standard InChI Key:  NXZPSJPTZRRXRZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4537609

   ---

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: 442.46

Molecular Weight (Monoisotopic): 442.0963

AlogP: 5.41

#Rotatable Bonds: 7

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.79

CX LogD: 5.79

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -1.72

References

1. Hiesinger K, Schott A, Kramer JS, Blöcher R, Witt F, Wittmann SK, Steinhilber D, Pogoryelov D, Gerstmeier J, Werz O, Proschak E..  (2020)  Design of Dual Inhibitors of Soluble Epoxide Hydrolase and LTA4 Hydrolase.,  11  (3): [PMID:32184960] [10.1021/acsmedchemlett.9b00330]

Source

Source(1):

• Scientific Literature