5,5'-(8-(4-methyl-2-oxo-2H-chromen-7-yloxy)imidazo[1,2-a]pyrazine-3,6-diyl)bis(thiophene-5,2-diyl)diboronic acid

ID: ALA4546072

PubChem CID: 155553309

Max Phase: Preclinical

Molecular Formula: C24H17B2N3O7S2

Molecular Weight: 545.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2cc(Oc3nc(-c4ccc(B(O)O)s4)cn4c(-c5ccc(B(O)O)s5)cnc34)ccc12

Standard InChI:  InChI=1S/C24H17B2N3O7S2/c1-12-8-22(30)36-17-9-13(2-3-14(12)17)35-24-23-27-10-16(19-5-7-21(38-19)26(33)34)29(23)11-15(28-24)18-4-6-20(37-18)25(31)32/h2-11,31-34H,1H3

Standard InChI Key:  HDICZOLKKPMHGJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4546072

   ---

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: 545.17

Molecular Weight (Monoisotopic): 545.0694

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