2-(5-(6-(4-fluorophenyl)benzo[d]oxazol-2-yl)-2-methoxyphenyl)-1,3-dioxoisoindoline-5-carboxylic acid

ID: ALA5280877

Max Phase: Preclinical

Molecular Formula: C29H17FN2O6

Molecular Weight: 508.46

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc3ccc(-c4ccc(F)cc4)cc3o2)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O

Standard InChI:  InChI=1S/C29H17FN2O6/c1-37-24-11-6-17(13-23(24)32-27(33)20-9-4-18(29(35)36)12-21(20)28(32)34)26-31-22-10-5-16(14-25(22)38-26)15-2-7-19(30)8-3-15/h2-14H,1H3,(H,35,36)

Standard InChI Key:  ZKXAOEZFHYBNIV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5280877

   ---

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: 508.46

Molecular Weight (Monoisotopic): 508.1071

AlogP: 5.81

#Rotatable Bonds: 5

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: 0.17

CX LogP: 5.24

CX LogD: 1.86

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: -1.11

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