N1-Hydroxy-N7-(3-((4-methoxyphenethyl)carbamoyl)benzyl)-N7-(2-methoxyphenyl)heptanediamide

ID: ALA4514627

PubChem CID: 155539191

Max Phase: Preclinical

Molecular Formula: C31H37N3O6

Molecular Weight: 547.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CCNC(=O)c2cccc(CN(C(=O)CCCCCC(=O)NO)c3ccccc3OC)c2)cc1

Standard InChI:  InChI=1S/C31H37N3O6/c1-39-26-17-15-23(16-18-26)19-20-32-31(37)25-10-8-9-24(21-25)22-34(27-11-6-7-12-28(27)40-2)30(36)14-5-3-4-13-29(35)33-38/h6-12,15-18,21,38H,3-5,13-14,19-20,22H2,1-2H3,(H,32,37)(H,33,35)

Standard InChI Key:  GVJWYGSRMPUNMW-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514627

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 547.65

Molecular Weight (Monoisotopic): 547.2682

AlogP: 4.67

#Rotatable Bonds: 15

Polar Surface Area: 117.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.91

CX Basic pKa: ┄

CX LogP: 3.92

CX LogD: 3.91

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.14

Np Likeness Score: -0.97

References

1. Ge D, Han L, Yang F, Zhao N, Yang Y, Zhang H, Chen Y..  (2019)  Development of hydroxamate-based histone deacetylase inhibitors of bis-substituted aromatic amides with antitumor activities.,  10  (10): [PMID:32180916] [10.1039/C9MD00306A]

Source

Source(1):

• Scientific Literature