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

ID: ALA4544848

Chembl Id: CHEMBL4544848

PubChem CID: 155553061

Max Phase: Preclinical

Molecular Formula: C20H25NO5S2

Molecular Weight: 423.56

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H25NO5S2/c1-4-25-19(22)17-15-11-27-16(12-28-18(17)20(23)26-5-2)21(15)10-13-6-8-14(24-3)9-7-13/h6-9,15-16H,4-5,10-12H2,1-3H3

Standard InChI Key:  YBVRBYSAYOUKKP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4544848

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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: 423.56

Molecular Weight (Monoisotopic): 423.1174

AlogP: 3.07

#Rotatable Bonds: 7

Polar Surface Area: 65.07

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.23

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.62

Np Likeness Score: -0.52

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