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

ID: ALA4435890

Chembl Id: CHEMBL4435890

PubChem CID: 155511593

Max Phase: Preclinical

Molecular Formula: C22H20ClNO3S2

Molecular Weight: 445.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)C2CSC(CS1)N2Cc1ccccc1

Standard InChI:  InChI=1S/C22H20ClNO3S2/c1-27-22(26)21-19(20(25)15-7-9-16(23)10-8-15)17-12-28-18(13-29-21)24(17)11-14-5-3-2-4-6-14/h2-10,17-18H,11-13H2,1H3

Standard InChI Key:  BUZRAHHXFZNOHD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4435890

   ---

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: 445.99

Molecular Weight (Monoisotopic): 445.0573

AlogP: 4.64

#Rotatable Bonds: 5

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.26

CX LogP: 4.59

CX LogD: 4.58

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -0.75

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