N-(2-naphthylmethyl)-3-(4-undecylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptan-2-amine

ID: ALA4554580

PubChem CID: 155556455

Max Phase: Preclinical

Molecular Formula: C34H46N2O2S

Molecular Weight: 546.82

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCc1ccc(S(=O)(=O)C2C3CCC(N3)C2NCc2ccc3ccccc3c2)cc1

Standard InChI:  InChI=1S/C34H46N2O2S/c1-2-3-4-5-6-7-8-9-10-13-26-17-20-30(21-18-26)39(37,38)34-32-23-22-31(36-32)33(34)35-25-27-16-19-28-14-11-12-15-29(28)24-27/h11-12,14-21,24,31-36H,2-10,13,22-23,25H2,1H3

Standard InChI Key:  ZBQSISLVDGBAKM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4554580

   ---

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: 546.82

Molecular Weight (Monoisotopic): 546.3280

AlogP: 7.35

#Rotatable Bonds: 15

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.08

CX LogP: 8.54

CX LogD: 7.78

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: -0.06

References

1. Bobrovs R, Jaudzems K, Jirgensons A..  (2019)  Exploiting Structural Dynamics To Design Open-Flap Inhibitors of Malarial Aspartic Proteases.,  62  (20): [PMID:31062983] [10.1021/acs.jmedchem.9b00184]

Source

Source(1):

• Scientific Literature