ID: ALA217791

Max Phase: Preclinical

Molecular Formula: C18H23N3O3S

Molecular Weight: 361.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(c1ccccc1)c1cc(O)nc(SCCCCCC(=O)NO)n1

Standard InChI:  InChI=1S/C18H23N3O3S/c1-13(14-8-4-2-5-9-14)15-12-17(23)20-18(19-15)25-11-7-3-6-10-16(22)21-24/h2,4-5,8-9,12-13,24H,3,6-7,10-11H2,1H3,(H,21,22)(H,19,20,23)

Standard InChI Key:  CEVGXFYJZODGGH-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: 361.47

Molecular Weight (Monoisotopic): 361.1460

AlogP: 3.49

#Rotatable Bonds: 9

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: 8.91

CX Basic pKa: 1.93

CX LogP: 4.14

CX LogD: 4.12

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.21

Np Likeness Score: -0.80

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