N-hydroxy-6-(3,4-dihydro-4-oxo-6-(1-phenyl-1-methoxymethyl)-2-pyrimidinylthio) hexanamide

ID: ALA217192

Chembl Id: CHEMBL217192

PubChem CID: 135541970

Max Phase: Preclinical

Molecular Formula: C18H23N3O4S

Molecular Weight: 377.47

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H23N3O4S/c1-25-17(13-8-4-2-5-9-13)14-12-16(23)20-18(19-14)26-11-7-3-6-10-15(22)21-24/h2,4-5,8-9,12,17,24H,3,6-7,10-11H2,1H3,(H,21,22)(H,19,20,23)

Standard InChI Key:  CVUJZHFMFWXSGZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA217192

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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: 377.47

Molecular Weight (Monoisotopic): 377.1409

AlogP: 3.08

#Rotatable Bonds: 10

Polar Surface Area: 104.57

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.91

CX Basic pKa: 1.03

CX LogP: 3.52

CX LogD: 3.51

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.19

Np Likeness Score: -0.84

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