Methyl-5-(4-chlorobenzoyl)-9-(2-hydroxyethyl)-3,8-dithia-9-azabicyclo[4.2.1]non-4-ene-4-carboxylate

ID: ALA4451626

Chembl Id: CHEMBL4451626

PubChem CID: 155522236

Max Phase: Preclinical

Molecular Formula: C17H18ClNO4S2

Molecular Weight: 399.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)C2CSC(CS1)N2CCO

Standard InChI:  InChI=1S/C17H18ClNO4S2/c1-23-17(22)16-14(15(21)10-2-4-11(18)5-3-10)12-8-24-13(9-25-16)19(12)6-7-20/h2-5,12-13,20H,6-9H2,1H3

Standard InChI Key:  TYMONNNXSAVRNK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4451626

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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: 399.92

Molecular Weight (Monoisotopic): 399.0366

AlogP: 2.43

#Rotatable Bonds: 5

Polar Surface Area: 66.84

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.85

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.60

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