7-((2,6-dimethoxy-4-((2-methyl-[1,1'-biphenyl]-3-yl)methoxy)benzyl)amino)-N-hydroxyheptanamide

ID: ALA5185866

Chembl Id: CHEMBL5185866

PubChem CID: 163322236

Max Phase: Preclinical

Molecular Formula: C30H38N2O5

Molecular Weight: 506.64

Names and Identifiers

Canonical SMILES:  COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCCCCCC(=O)NO

Standard InChI:  InChI=1S/C30H38N2O5/c1-22-24(14-11-15-26(22)23-12-7-6-8-13-23)21-37-25-18-28(35-2)27(29(19-25)36-3)20-31-17-10-5-4-9-16-30(33)32-34/h6-8,11-15,18-19,31,34H,4-5,9-10,16-17,20-21H2,1-3H3,(H,32,33)

Standard InChI Key:  NWHRMDIXMQBLHY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5185866

   ---

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

Calculated Properties

Molecular Weight: 506.64

Molecular Weight (Monoisotopic): 506.2781

AlogP: 5.80

#Rotatable Bonds: 15

Polar Surface Area: 89.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.03

CX Basic pKa: 8.29

CX LogP: 5.03

CX LogD: 4.42

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.14

Np Likeness Score: -0.30

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