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

ID: ALA216118

Chembl Id: CHEMBL216118

PubChem CID: 135542002

Max Phase: Preclinical

Molecular Formula: C16H19N3O3S

Molecular Weight: 333.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCSc1nc(O)cc(CCc2ccccc2)n1)NO

Standard InChI:  InChI=1S/C16H19N3O3S/c20-14(19-22)7-4-10-23-16-17-13(11-15(21)18-16)9-8-12-5-2-1-3-6-12/h1-3,5-6,11,22H,4,7-10H2,(H,19,20)(H,17,18,21)

Standard InChI Key:  XEAPOFNXOHZEMR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA216118

   ---

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: 333.41

Molecular Weight (Monoisotopic): 333.1147

AlogP: 2.35

#Rotatable Bonds: 8

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: 1.67

CX LogP: 3.15

CX LogD: 3.13

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.23

Np Likeness Score: -1.18

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