3-(((9-benzyl-5-(4-chlorobenzoyl)-3,8-dithia-9-azabicyclo[4.2.1]non-4-ene-4-carbonyl)oxy)methyl)-4-phenyl-1,2,5-oxadiazole-2-oxide

ID: ALA4468769

Chembl Id: CHEMBL4468769

PubChem CID: 155533468

Max Phase: Preclinical

Molecular Formula: C30H24ClN3O5S2

Molecular Weight: 606.13

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(OCc1c(-c2ccccc2)no[n+]1[O-])C1=C(C(=O)c2ccc(Cl)cc2)C2CSC(CS1)N2Cc1ccccc1

Standard InChI:  InChI=1S/C30H24ClN3O5S2/c31-22-13-11-21(12-14-22)28(35)26-24-17-40-25(33(24)15-19-7-3-1-4-8-19)18-41-29(26)30(36)38-16-23-27(32-39-34(23)37)20-9-5-2-6-10-20/h1-14,24-25H,15-18H2

Standard InChI Key:  BOEXSOLLTXCBEW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4468769

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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

Calculated Properties

Molecular Weight: 606.13

Molecular Weight (Monoisotopic): 605.0846

AlogP: 5.50

#Rotatable Bonds: 8

Polar Surface Area: 99.58

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.26

CX LogP: 4.14

CX LogD: 4.14

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.15

Np Likeness Score: -0.72

References

1. Vairoletti F, Medeiros A, Fontán P, Meléndrez J, Tabárez C, Salinas G, Franco J, Comini MA, Saldaña J, Jancik V, Mahler G, Saiz C..  (2019)  Synthesis of bicyclic 1,4-thiazepines as novel anti-Trypanosoma brucei brucei agents.,  10  (8): [PMID:31673311] [10.1039/C9MD00064J]

Source

Source(1):

• Scientific Literature