4,4'-(8-(4-methyl-2-oxo-2H-chromen-7-yloxy)imidazo[1,2-a]pyrazine-3,6-diyl)bis(4,1-phenylene)diboronic acid

ID: ALA4553125

PubChem CID: 155510387

Max Phase: Preclinical

Molecular Formula: C28H21B2N3O7

Molecular Weight: 533.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2cc(Oc3nc(-c4ccc(B(O)O)cc4)cn4c(-c5ccc(B(O)O)cc5)cnc34)ccc12

Standard InChI:  InChI=1S/C28H21B2N3O7/c1-16-12-26(34)40-25-13-21(10-11-22(16)25)39-28-27-31-14-24(18-4-8-20(9-5-18)30(37)38)33(27)15-23(32-28)17-2-6-19(7-3-17)29(35)36/h2-15,35-38H,1H3

Standard InChI Key:  ZWJMDXBPJUUVBG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4553125

   ---

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: 533.11

Molecular Weight (Monoisotopic): 533.1566

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

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. Singh H, Singh JV, Bhagat K, Gulati HK, Sanduja M, Kumar N, Kinarivala N, Sharma S..  (2019)  Rational approaches, design strategies, structure activity relationship and mechanistic insights for therapeutic coumarin hybrids.,  27  (16): [PMID:31255497] [10.1016/j.bmc.2019.06.033]

Source

Source(1):

• Scientific Literature