5-chloro-2-(3-(4-(3-(naphthalen-2-ylmethoxy)-7-azabicyclo[2.2.1]heptan-2-yloxy)phenyl)propylthio)benzo[d]thiazole

ID: ALA4448566

Chembl Id: CHEMBL4448566

PubChem CID: 155519404

Max Phase: Preclinical

Molecular Formula: C33H31ClN2O2S2

Molecular Weight: 587.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1ccc2sc(SCCCc3ccc(OC4C5CCC(N5)C4OCc4ccc5ccccc5c4)cc3)nc2c1

Standard InChI:  InChI=1S/C33H31ClN2O2S2/c34-25-11-16-30-29(19-25)36-33(40-30)39-17-3-4-21-8-12-26(13-9-21)38-32-28-15-14-27(35-28)31(32)37-20-22-7-10-23-5-1-2-6-24(23)18-22/h1-2,5-13,16,18-19,27-28,31-32,35H,3-4,14-15,17,20H2

Standard InChI Key:  OKVPDRFZJHVUKN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4448566

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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: 587.21

Molecular Weight (Monoisotopic): 586.1515

AlogP: 8.29

#Rotatable Bonds: 10

Polar Surface Area: 43.38

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.30

CX LogP: 9.00

CX LogD: 7.12

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.13

Np Likeness Score: -0.68

References

1. Cheuka PM, Dziwornu G, Okombo J, Chibale K..  (2020)  Plasmepsin Inhibitors in Antimalarial Drug Discovery: Medicinal Chemistry and Target Validation (2000 to Present).,  63  (9): [PMID:31913032] [10.1021/acs.jmedchem.9b01622]

Source

Source(1):

• Scientific Literature