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

ID: ALA214837

Chembl Id: CHEMBL214837

PubChem CID: 135541971

Max Phase: Preclinical

Molecular Formula: C23H25N3O3S

Molecular Weight: 423.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCCSc1nc(O)cc(C(c2ccccc2)c2ccccc2)n1)NO

Standard InChI:  InChI=1S/C23H25N3O3S/c27-20(26-29)14-8-3-9-15-30-23-24-19(16-21(28)25-23)22(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-2,4-7,10-13,16,22,29H,3,8-9,14-15H2,(H,26,27)(H,24,25,28)

Standard InChI Key:  ZMIRRXWAPLJEMZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA214837

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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: 423.54

Molecular Weight (Monoisotopic): 423.1617

AlogP: 4.52

#Rotatable Bonds: 10

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: 1.43

CX LogP: 5.27

CX LogD: 5.26

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.15

Np Likeness Score: -0.73

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