(4-(((1S,5R,8S,8aS)-5-(3-methoxy-3-oxoprop-1-en-2-yl)-3,8-dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-1-yl)carbamoyl)phenyl)boronic acid

ID: ALA4528295

PubChem CID: 155544532

Max Phase: Preclinical

Molecular Formula: C23H28BNO6

Molecular Weight: 425.29

Molecule Type: Unknown

Names and Identifiers

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

Molfile:  

 
     RDKit          2D

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   23.3091  -22.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5031  -21.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8005  -20.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7372  -20.0349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   26.1696  -24.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.9925  -24.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7123  -20.4881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9290  -18.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6115  -18.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5513  -17.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8100  -17.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1279  -17.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1914  -18.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7480  -16.3944    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   22.4301  -15.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0038  -16.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3078  -20.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 22  1  6
 14  1  1  0
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 29 31  1  0
  1 32  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4528295

   ---

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: 425.29

Molecular Weight (Monoisotopic): 425.2010

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. 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