N-hydroxy-6-[(3,4-dihydro-4-oxo-6-(1-phenylpropyl)-2-pyrimidinylthio]hexanamide

ID: ALA216064

Chembl Id: CHEMBL216064

PubChem CID: 135541969

Max Phase: Preclinical

Molecular Formula: C19H25N3O3S

Molecular Weight: 375.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(c1ccccc1)c1cc(O)nc(SCCCCCC(=O)NO)n1

Standard InChI:  InChI=1S/C19H25N3O3S/c1-2-15(14-9-5-3-6-10-14)16-13-18(24)21-19(20-16)26-12-8-4-7-11-17(23)22-25/h3,5-6,9-10,13,15,25H,2,4,7-8,11-12H2,1H3,(H,22,23)(H,20,21,24)

Standard InChI Key:  WKVHKXPXRDHPQC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA216064

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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: 375.49

Molecular Weight (Monoisotopic): 375.1617

AlogP: 3.88

#Rotatable Bonds: 10

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: 1.91

CX LogP: 4.58

CX LogD: 4.57

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.19

Np Likeness Score: -0.87

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