ID: ALA4446257

Max Phase: Preclinical

Molecular Formula: C22H26BNO4

Molecular Weight: 379.27

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C(C(=O)Nc1ccc2c(c1)COB2O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1

Standard InChI:  InChI=1S/C22H26BNO4/c1-12-4-5-15(9-19-14(3)21(25)10-18(12)19)13(2)22(26)24-17-6-7-20-16(8-17)11-28-23(20)27/h6-8,12,15,18,27H,2,4-5,9-11H2,1,3H3,(H,24,26)/t12-,15+,18-/m0/s1

Standard InChI Key:  JMVFRAAAJNBEQG-PNPHSEOMSA-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: 379.27

Molecular Weight (Monoisotopic): 379.1955

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:

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