5-((cyclopentylamino)methyl)-N-(naphthalen-2-ylmethyl)-3-(4-pentylphenylsulfonyl)-7-azabicyclo[2.2.1]heptan-2-amine

ID: ALA4556003

Chembl Id: CHEMBL4556003

PubChem CID: 155556912

Max Phase: Preclinical

Molecular Formula: C34H45N3O2S

Molecular Weight: 559.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCc1ccc(S(=O)(=O)C2C3NC(CC3CNC3CCCC3)C2NCc2ccc3ccccc3c2)cc1

Standard InChI:  InChI=1S/C34H45N3O2S/c1-2-3-4-9-24-15-18-30(19-16-24)40(38,39)34-32-28(23-35-29-12-7-8-13-29)21-31(37-32)33(34)36-22-25-14-17-26-10-5-6-11-27(26)20-25/h5-6,10-11,14-20,28-29,31-37H,2-4,7-9,12-13,21-23H2,1H3

Standard InChI Key:  SFYSZVJXKDRKMX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4556003

   ---

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: 559.82

Molecular Weight (Monoisotopic): 559.3232

AlogP: 5.77

#Rotatable Bonds: 12

Polar Surface Area: 70.23

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.48

CX LogP: 6.52

CX LogD: 3.41

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -0.09

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