5-(4-(3-chlorophenyl)-6-oxo-1,6-dihydropyrimidin-2-ylthio)-N-hydroxypentanamide

ID: ALA217545

Chembl Id: CHEMBL217545

PubChem CID: 135589922

Max Phase: Preclinical

Molecular Formula: C15H16ClN3O3S

Molecular Weight: 353.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCSc1nc(-c2cccc(Cl)c2)cc(=O)[nH]1)NO

Standard InChI:  InChI=1S/C15H16ClN3O3S/c16-11-5-3-4-10(8-11)12-9-14(21)18-15(17-12)23-7-2-1-6-13(20)19-22/h3-5,8-9,22H,1-2,6-7H2,(H,19,20)(H,17,18,21)

Standard InChI Key:  UBKSBANVHOVYGV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA217545

   ---

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: 353.83

Molecular Weight (Monoisotopic): 353.0601

AlogP: 2.86

#Rotatable Bonds: 7

Polar Surface Area: 95.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.81

CX Basic pKa: ┄

CX LogP: 2.30

CX LogD: 2.17

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.23

Np Likeness Score: -1.55

References

1. Mai A, Rotili D, Massa S, Brosch G, Simonetti G, Passariello C, Palamara AT..  (2007)  Discovery of uracil-based histone deacetylase inhibitors able to reduce acquired antifungal resistance and trailing growth in Candida albicans.,  17  (5): [PMID:17196388] [10.1016/j.bmcl.2006.12.028]

Source

Source(1):

• Scientific Literature