N-hydroxy-8-(3,4-dihydro-4-oxo-6-phenethyl-2-pyrimidinylthio)octanamide

ID: ALA216065

Chembl Id: CHEMBL216065

PubChem CID: 135541976

Max Phase: Preclinical

Molecular Formula: C20H27N3O3S

Molecular Weight: 389.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCCSc1nc(O)cc(CCc2ccccc2)n1)NO

Standard InChI:  InChI=1S/C20H27N3O3S/c24-18(23-26)11-7-2-1-3-8-14-27-20-21-17(15-19(25)22-20)13-12-16-9-5-4-6-10-16/h4-6,9-10,15,26H,1-3,7-8,11-14H2,(H,23,24)(H,21,22,25)

Standard InChI Key:  ALQKGXUYGGUXKZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA216065

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 389.52

Molecular Weight (Monoisotopic): 389.1773

AlogP: 3.91

#Rotatable Bonds: 12

Polar Surface Area: 95.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.91

CX Basic pKa: 1.68

CX LogP: 4.93

CX LogD: 4.91

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.17

Np Likeness Score: -0.92

References

1. Mai A, Massa S, Rotili D, Simeoni S, Ragno R, Botta G, Nebbioso A, Miceli M, Altucci L, Brosch G..  (2006)  Synthesis and biological properties of novel, uracil-containing histone deacetylase inhibitors.,  49  (20): [PMID:17004718] [10.1021/jm0605536]

Source

Source(1):

• Scientific Literature