Diethyl-9-(4-fluorobenzyl)-3,8-dithia-9-azabicyclo[4.2.1]non-4-ene-4,5-dicarboxylate

ID: ALA4543644

Chembl Id: CHEMBL4543644

PubChem CID: 155552309

Max Phase: Preclinical

Molecular Formula: C19H22FNO4S2

Molecular Weight: 411.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C(=O)OCC)C2CSC(CS1)N2Cc1ccc(F)cc1

Standard InChI:  InChI=1S/C19H22FNO4S2/c1-3-24-18(22)16-14-10-26-15(11-27-17(16)19(23)25-4-2)21(14)9-12-5-7-13(20)8-6-12/h5-8,14-15H,3-4,9-11H2,1-2H3

Standard InChI Key:  MVCHDYHABOGQCX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4543644

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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: 411.52

Molecular Weight (Monoisotopic): 411.0974

AlogP: 3.20

#Rotatable Bonds: 6

Polar Surface Area: 55.84

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.93

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -0.82

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