N-hydroxy-7-(3,4-dihydro-4-oxo-6-phenethyl-2-pyrimidinylthio)heptanamide

ID: ALA217846

Chembl Id: CHEMBL217846

PubChem CID: 135542003

Max Phase: Preclinical

Molecular Formula: C19H25N3O3S

Molecular Weight: 375.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCSc1nc(O)cc(CCc2ccccc2)n1)NO

Standard InChI:  InChI=1S/C19H25N3O3S/c23-17(22-25)10-6-1-2-7-13-26-19-20-16(14-18(24)21-19)12-11-15-8-4-3-5-9-15/h3-5,8-9,14,25H,1-2,6-7,10-13H2,(H,22,23)(H,20,21,24)

Standard InChI Key:  QCVQAJUNQSWWLY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA217846

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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: 3.52

#Rotatable Bonds: 11

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: 4.48

CX LogD: 4.47

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.18

Np Likeness Score: -0.95

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