3',5-Dimethyl-N-(4-oxo-2-phenyl-4H-chromen-6-yl)-[3,5'-biisoxazole]-4'-carboxamide

ID: ALA4466005

PubChem CID: 155531787

Max Phase: Preclinical

Molecular Formula: C24H17N3O5

Molecular Weight: 427.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2onc(C)c2C(=O)Nc2ccc3oc(-c4ccccc4)cc(=O)c3c2)no1

Standard InChI:  InChI=1S/C24H17N3O5/c1-13-10-18(27-31-13)23-22(14(2)26-32-23)24(29)25-16-8-9-20-17(11-16)19(28)12-21(30-20)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,25,29)

Standard InChI Key:  PIWQUIOZQYWJQX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   33.9771  -28.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4466005

   ---

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: 427.42

Molecular Weight (Monoisotopic): 427.1168

AlogP: 4.97

#Rotatable Bonds: 4

Polar Surface Area: 111.37

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.81

CX Basic pKa: ┄

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -1.08

References

1. Jumppanen M, Kinnunen SM, Välimäki MJ, Talman V, Auno S, Bruun T, Boije Af Gennäs G, Xhaard H, Aumüller IB, Ruskoaho H, Yli-Kauhaluoma J..  (2019)  Synthesis, Identification, and Structure-Activity Relationship Analysis of GATA4 and NKX2-5 Protein-Protein Interaction Modulators.,  62  (17): [PMID:31431011] [10.1021/acs.jmedchem.9b01086]

Source

Source(1):

• Scientific Literature