(4-(2-((5R,8S,8aS)-3,8-Dimethyl-2-oxo-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl)acrylamido)phenyl)boronic acid

ID: ALA4468682

PubChem CID: 155533492

Max Phase: Preclinical

Molecular Formula: C21H26BNO4

Molecular Weight: 367.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(C(=O)Nc1ccc(B(O)O)cc1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1

Standard InChI:  InChI=1S/C21H26BNO4/c1-12-4-5-15(10-19-14(3)20(24)11-18(12)19)13(2)21(25)23-17-8-6-16(7-9-17)22(26)27/h6-9,12,15,18,26-27H,2,4-5,10-11H2,1,3H3,(H,23,25)/t12-,15+,18-/m0/s1

Standard InChI Key:  DOSMJHMAIPHCKV-PNPHSEOMSA-N

Molfile:  

 
     RDKit          2D

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   32.9135   -3.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5646   -4.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3910   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.2417   -2.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   32.0013   -1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.2695   -6.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.9144   -6.1602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   34.7369   -6.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.9046   -7.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3774   -6.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0227   -5.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2021   -5.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2000   -6.4405    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   37.5514   -7.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6710   -5.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4468682

   ---

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: 367.25

Molecular Weight (Monoisotopic): 367.1955

AlogP: ┄

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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