2-(2,6-difluorophenyl)-5-(4-methoxyphenyl)-1-oxa-3-azaspiro[5.5]undecane

ID: ALA5280887

Chembl Id: CHEMBL5280887

Max Phase: Preclinical

Molecular Formula: C22H25F2NO2

Molecular Weight: 373.44

Names and Identifiers

Canonical SMILES:  COc1ccc(C2CNC(c3c(F)cccc3F)OC23CCCCC3)cc1

Standard InChI:  InChI=1S/C22H25F2NO2/c1-26-16-10-8-15(9-11-16)17-14-25-21(20-18(23)6-5-7-19(20)24)27-22(17)12-3-2-4-13-22/h5-11,17,21,25H,2-4,12-14H2,1H3

Standard InChI Key:  AZRZFJCKUHGMNS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280887

   ---

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: 373.44

Molecular Weight (Monoisotopic): 373.1853

AlogP: 5.08

#Rotatable Bonds: 3

Polar Surface Area: 30.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.66

CX LogP: 5.16

CX LogD: 5.09

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.81

Np Likeness Score: 0.12

References

1. Fu K, Bai Z, Chen L, Ye W, Wang M, Hu J, Liu C, Zhou W..  (2020)  Antitumor activity and structure-activity relationship of heparanase inhibitors: Recent advances.,  193  [PMID:32222663] [10.1016/j.ejmech.2020.112221]

2. Jia L, Ma S..  (2016)  Recent advances in the discovery of heparanase inhibitors as anti-cancer agents.,  121  [PMID:27240275] [10.1016/j.ejmech.2016.05.052]

Source

Source(1):

• Scientific Literature