4-(2-(1-(benzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamido)-4-phenylthiazole-5-carbonyl)benzoic acid

ID: ALA4789667

PubChem CID: 162669704

Max Phase: Preclinical

Molecular Formula: C28H20N2O6S

Molecular Weight: 512.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C28H20N2O6S/c31-23(17-6-8-18(9-7-17)25(32)33)24-22(16-4-2-1-3-5-16)29-27(37-24)30-26(34)28(12-13-28)19-10-11-20-21(14-19)36-15-35-20/h1-11,14H,12-13,15H2,(H,32,33)(H,29,30,34)

Standard InChI Key:  VCOOIMDXBONRHL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4789667

   ---

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: 512.54

Molecular Weight (Monoisotopic): 512.1042

AlogP: 5.14

#Rotatable Bonds: 7

Polar Surface Area: 114.82

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.72

CX Basic pKa: ┄

CX LogP: 5.93

CX LogD: 2.48

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -0.92

References

1. Parodi A,Righetti G,Pesce E,Salis A,Tasso B,Urbinati C,Tomati V,Damonte G,Rusnati M,Pedemonte N,Cichero E,Millo E.  (2020)  Discovery of novel VX-809 hybrid derivatives as F508del-CFTR correctors by molecular modeling, chemical synthesis and biological assays.,  208  [PMID:32971410] [10.1016/j.ejmech.2020.112833]

Source

Source(1):

• Scientific Literature