ID: ALA4870162

Max Phase: Preclinical

Molecular Formula: C18H17ClN2O5

Molecular Weight: 376.80

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(C(=O)NO)ccc1Cl

Standard InChI:  InChI=1S/C18H17ClN2O5/c1-3-26-16-7-5-11(10(2)22)9-15(16)20-18(24)13-8-12(17(23)21-25)4-6-14(13)19/h4-9,25H,3H2,1-2H3,(H,20,24)(H,21,23)

Standard InChI Key:  IBKKTRVUMQNSHW-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: 376.80

Molecular Weight (Monoisotopic): 376.0826

AlogP: 3.31

#Rotatable Bonds: 6

Polar Surface Area: 104.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.01

CX Basic pKa:

CX LogP: 2.27

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.41

Np Likeness Score: -1.43

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