Englerin A hexanoate

ID: ALA5173948

Chembl Id: CHEMBL5173948

PubChem CID: 155927284

Max Phase: Preclinical

Molecular Formula: C32H44O7

Molecular Weight: 540.70

Names and Identifiers

Canonical SMILES:  CCCCCC(=O)OCC(=O)O[C@@H]1C[C@]2(C(C)C)O[C@@]1(C)[C@@H]1CC[C@@H](C)[C@H]1[C@@H]2OC(=O)/C=C/c1ccccc1

Standard InChI:  InChI=1S/C32H44O7/c1-6-7-9-14-26(33)36-20-28(35)37-25-19-32(21(2)3)30(29-22(4)15-17-24(29)31(25,5)39-32)38-27(34)18-16-23-12-10-8-11-13-23/h8,10-13,16,18,21-22,24-25,29-30H,6-7,9,14-15,17,19-20H2,1-5H3/b18-16+/t22-,24-,25-,29-,30+,31+,32-/m1/s1

Standard InChI Key:  ADDYXRJAOHCVHG-BEHXIQGFSA-N

Alternative Forms

1. Parent:

   

   ALA5173948

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 540.70

Molecular Weight (Monoisotopic): 540.3087

AlogP: 5.90

#Rotatable Bonds: 11

Polar Surface Area: 88.13

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.86

CX LogD: 6.86

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.15

Np Likeness Score: 1.85

References

1. Seenadera SPD, Long SA, Akee R, Bermudez G, Parsonage G, Strope J, Peer C, Figg WD, Parker KA, Beech DJ, Beutler JA..  (2022)  Biological Effects of Modifications of the Englerin A Glycolate.,  13  (9.0): [PMID:36105325] [10.1021/acsmedchemlett.2c00258]

Source

Source(1):

• Scientific Literature