ID: ALA4546072

Max Phase: Preclinical

Molecular Formula: C24H17B2N3O7S2

Molecular Weight: 545.17

Molecule Type: Unknown

Representations

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

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: 545.17

Molecular Weight (Monoisotopic): 545.0694

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

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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