ID: ALA5198026

Max Phase: Preclinical

Molecular Formula: C29H36N2O5

Molecular Weight: 492.62

Representations

Canonical SMILES:  COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCCCCC(=O)NO

Standard InChI:  InChI=1S/C29H36N2O5/c1-21-23(13-10-14-25(21)22-11-6-4-7-12-22)20-36-24-17-27(34-2)26(28(18-24)35-3)19-30-16-9-5-8-15-29(32)31-33/h4,6-7,10-14,17-18,30,33H,5,8-9,15-16,19-20H2,1-3H3,(H,31,32)

Standard InChI Key:  MSEOSYUQEQHFPO-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: 492.62

Molecular Weight (Monoisotopic): 492.2624

AlogP: 5.41

#Rotatable Bonds: 14

Polar Surface Area: 89.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.03

CX Basic pKa: 8.29

CX LogP: 4.59

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.16

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