ID: ALA4850958

Max Phase: Preclinical

Molecular Formula: C15H13ClN2O4

Molecular Weight: 320.73

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C(=O)NO)cc1C(=O)Nc1cccc(Cl)c1

Standard InChI:  InChI=1S/C15H13ClN2O4/c1-22-13-6-5-9(14(19)18-21)7-12(13)15(20)17-11-4-2-3-10(16)8-11/h2-8,21H,1H3,(H,17,20)(H,18,19)

Standard InChI Key:  MOIOAZADOXUMQW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 320.73

Molecular Weight (Monoisotopic): 320.0564

AlogP: 2.72

#Rotatable Bonds: 4

Polar Surface Area: 87.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.20

CX Basic pKa:

CX LogP: 2.36

CX LogD: 2.35

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.60

Np Likeness Score: -1.42

References

1. Ghazy E, Heimburg T, Lancelot J, Zeyen P, Schmidtkunz K, Truhn A, Darwish S, Simoben CV, Shaik TB, Erdmann F, Schmidt M, Robaa D, Romier C, Jung M, Pierce R, Sippl W..  (2021)  Synthesis, structure-activity relationships, cocrystallization and cellular characterization of novel smHDAC8 inhibitors for the treatment of schistosomiasis.,  225  [PMID:34392190] [10.1016/j.ejmech.2021.113745]

Source

Source(1):

• Scientific Literature