ID: ALA4457513

Max Phase: Preclinical

Molecular Formula: C20H16BN5O6

Molecular Weight: 433.19

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(NCc1ccc(B(O)O)cc1)c1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12

Standard InChI:  InChI=1S/C20H16BN5O6/c27-20(22-11-12-5-7-13(8-6-12)21(28)29)14-3-1-2-4-15(14)23-16-9-10-17(26(30)31)19-18(16)24-32-25-19/h1-10,23,28-29H,11H2,(H,22,27)

Standard InChI Key:  DFVATHMAHQYGPC-UHFFFAOYSA-N

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

Properties

Molecular Weight: 433.19

Molecular Weight (Monoisotopic): 433.1194

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1.  (2016)  C-myc ligands capable of dimerizing in an aqueous solution, and methods of using same, 

Source

Source(1):

• Patent Bioactivity Data