ID: ALA5191149

Max Phase: Preclinical

Molecular Formula: C36H39N3O4

Molecular Weight: 577.73

Representations

Canonical SMILES:  Cc1c(COc2ccc(CNCCCCCCC(=O)NO)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1

Standard InChI:  InChI=1S/C36H39N3O4/c1-27-32(15-10-16-34(27)30-13-5-4-6-14-30)26-42-33-19-18-31(24-38-20-8-3-2-7-17-36(40)39-41)35(22-33)43-25-29-12-9-11-28(21-29)23-37/h4-6,9-16,18-19,21-22,38,41H,2-3,7-8,17,20,24-26H2,1H3,(H,39,40)

Standard InChI Key:  MWSWGNOJFLALFM-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: 577.73

Molecular Weight (Monoisotopic): 577.2941

AlogP: 7.24

#Rotatable Bonds: 16

Polar Surface Area: 103.61

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.63

CX Basic pKa: 9.23

CX LogP: 6.62

CX LogD: 5.67

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.07

Np Likeness Score: -0.72

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