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

ID: ALA217449

Chembl Id: CHEMBL217449

PubChem CID: 135541991

Max Phase: Preclinical

Molecular Formula: C19H23N3O3S

Molecular Weight: 373.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCCSc1nc(O)cc(C2(c3ccccc3)CC2)n1)NO

Standard InChI:  InChI=1S/C19H23N3O3S/c23-16(22-25)9-5-2-6-12-26-18-20-15(13-17(24)21-18)19(10-11-19)14-7-3-1-4-8-14/h1,3-4,7-8,13,25H,2,5-6,9-12H2,(H,22,23)(H,20,21,24)

Standard InChI Key:  GMNCQBZOOXWFEQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA217449

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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: 373.48

Molecular Weight (Monoisotopic): 373.1460

AlogP: 3.42

#Rotatable Bonds: 9

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: 1.78

CX LogP: 4.23

CX LogD: 4.21

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.20

Np Likeness Score: -0.59

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