ID: ALA4528295

Max Phase: Preclinical

Molecular Formula: C23H28BNO6

Molecular Weight: 425.29

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@H]2NC(=O)c2ccc(B(O)O)cc2)C1

Standard InChI:  InChI=1S/C23H28BNO6/c1-12-5-6-16(13(2)23(28)31-4)11-18-14(3)21(26)20(19(12)18)25-22(27)15-7-9-17(10-8-15)24(29)30/h7-10,12,16,19-20,29-30H,2,5-6,11H2,1,3-4H3,(H,25,27)/t12-,16+,19-,20-/m0/s1

Standard InChI Key:  VLQDTDRKMHIVKA-KFCMLPIASA-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: 425.29

Molecular Weight (Monoisotopic): 425.2010

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:

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QED Weighted:

Np Likeness Score:

References

1. Li G, Obul M, Zhao JY, Liu GY, Lu W, Aisa HA..  (2019)  Novel amides modified rupestonic acid derivatives as anti-influenza virus reagents.,  29  (19): [PMID:31439378] [10.1016/j.bmcl.2019.08.009]

Source

Source(1):

• Scientific Literature