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

ID: ALA384062

Chembl Id: CHEMBL384062

PubChem CID: 135541973

Max Phase: Preclinical

Molecular Formula: C15H15N3O3S

Molecular Weight: 317.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/Sc1nc(O)cc(CCc2ccccc2)n1)NO

Standard InChI:  InChI=1S/C15H15N3O3S/c19-13(18-21)8-9-22-15-16-12(10-14(20)17-15)7-6-11-4-2-1-3-5-11/h1-5,8-10,21H,6-7H2,(H,18,19)(H,16,17,20)/b9-8+

Standard InChI Key:  QXSWEPHYHARWMR-CMDGGOBGSA-N

Alternative Forms

1. Parent:

   

   ALA384062

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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: 317.37

Molecular Weight (Monoisotopic): 317.0834

AlogP: 2.08

#Rotatable Bonds: 6

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: 9.46

CX Basic pKa: 1.48

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.25

Np Likeness Score: -0.56

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