ID: ALA5173479

Max Phase: Preclinical

Molecular Formula: C31H40O7

Molecular Weight: 524.65

Representations

Canonical SMILES:  CC(C)=CC(=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/C31H40O7/c1-19(2)16-26(33)35-18-27(34)36-24-17-31(20(3)4)29(28-21(5)12-14-23(28)30(24,6)38-31)37-25(32)15-13-22-10-8-7-9-11-22/h7-11,13,15-16,20-21,23-24,28-29H,12,14,17-18H2,1-6H3/b15-13+/t21-,23-,24-,28-,29+,30+,31-/m1/s1

Standard InChI Key:  AVGYEYLWRMVZCM-XBHLXOTJSA-N

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

Properties

Molecular Weight: 524.65

Molecular Weight (Monoisotopic): 524.2774

AlogP: 5.28

#Rotatable Bonds: 8

Polar Surface Area: 88.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.44

CX LogD: 6.44

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: 2.01

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