ID: ALA5308493

Max Phase: Preclinical

Molecular Formula: C36H62O11

Molecular Weight: 670.88

Representations

Canonical SMILES:  CC[C@@]1(C2O[C@@H](C3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CCC3(C[C@H](O)[C@@H](C)[C@@H]([C@H](C)[C@@H](OC)[C@H](C)C(=O)O)O3)O2)O1

Standard InChI:  InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23+,24-,25-,26+,27+,28?,29+,30-,31?,33-,34-,35?,36-/m0/s1

Standard InChI Key:  GAOZTHIDHYLHMS-ISRMXOCXSA-N

Molecule Features

Natural Product: Yes

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: 670.88

Molecular Weight (Monoisotopic): 670.4292

AlogP: 4.27

#Rotatable Bonds: 10

Polar Surface Area: 153.37

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.24

CX Basic pKa:

CX LogP: 4.82

CX LogD: 1.81

Aromatic Rings: 0

Heavy Atoms: 47

QED Weighted: 0.26

Np Likeness Score: 2.41

References

1. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius.  (2021)  HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators,  [10.6019/CHEMBL4808148]

Source

Source(1):

• Fraunhofer HDAC6