ID: ALA214877

Max Phase: Preclinical

Molecular Formula: C15H17N3O3S

Molecular Weight: 319.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCSc1nc(O)cc(CCc2ccccc2)n1)NO

Standard InChI:  InChI=1S/C15H17N3O3S/c19-13(18-21)8-9-22-15-16-12(10-14(20)17-15)7-6-11-4-2-1-3-5-11/h1-5,10,21H,6-9H2,(H,18,19)(H,16,17,20)

Standard InChI Key:  QRAKIBWWWHOJPB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 319.39

Molecular Weight (Monoisotopic): 319.0991

AlogP: 1.96

#Rotatable Bonds: 7

Polar Surface Area: 95.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.90

CX Basic pKa: 1.67

CX LogP: 2.86

CX LogD: 2.85

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.31

Np Likeness Score: -1.31

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