ID: ALA5175835

Max Phase: Preclinical

Molecular Formula: C31H38N2O7

Molecular Weight: 550.65

Representations

Canonical SMILES:  COc1cc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OC)c1CNCCCCCC(=O)NO

Standard InChI:  InChI=1S/C31H38N2O7/c1-21-23(8-7-9-25(21)22-11-12-27-30(16-22)39-15-14-38-27)20-40-24-17-28(36-2)26(29(18-24)37-3)19-32-13-6-4-5-10-31(34)33-35/h7-9,11-12,16-18,32,35H,4-6,10,13-15,19-20H2,1-3H3,(H,33,34)

Standard InChI Key:  HLHOQKZAIDITCS-UHFFFAOYSA-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: 550.65

Molecular Weight (Monoisotopic): 550.2679

AlogP: 5.18

#Rotatable Bonds: 14

Polar Surface Area: 107.51

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.91

CX Basic pKa: 8.29

CX LogP: 4.10

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.14

Np Likeness Score: -0.31

References

1. Xu X, Zhang D, Zhao T, Wang M, Li Y, Du Q, Kou J, Li Z, Bian J..  (2022)  Novel biphenyl-based scaffold as potent and selective histone deacetylase 6 (HDAC6) inhibitors: Identification, development and pharmacological evaluation.,  233  [PMID:35245830] [10.1016/j.ejmech.2022.114228]

Source

Source(1):

• Scientific Literature