2-(3-(5-(4-fluorophenyl)benzo[d]oxazol-2-yl)-4-propoxyphenyl)-1,3-dioxoisoindoline-5-carboxylic acid

ID: ALA5277782

Max Phase: Preclinical

Molecular Formula: C31H21FN2O6

Molecular Weight: 536.52

Names and Identifiers

Canonical SMILES:  CCCOc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc(F)cc3)ccc2o1

Standard InChI:  InChI=1S/C31H21FN2O6/c1-2-13-39-26-12-9-21(34-29(35)22-10-5-19(31(37)38)14-23(22)30(34)36)16-24(26)28-33-25-15-18(6-11-27(25)40-28)17-3-7-20(32)8-4-17/h3-12,14-16H,2,13H2,1H3,(H,37,38)

Standard InChI Key:  NFWYTWJAMYQILB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5277782

   ---

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: 536.52

Molecular Weight (Monoisotopic): 536.1384

AlogP: 6.59

#Rotatable Bonds: 7

Polar Surface Area: 109.94

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.49

CX Basic pKa: ┄

CX LogP: 6.12

CX LogD: 2.74

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -1.16

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]

Source

Source(1):

• Scientific Literature