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

ID: ALA4552145

PubChem CID: 155555414

Max Phase: Preclinical

Molecular Formula: C32H42N2O2S

Molecular Weight: 518.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCc1ccc(S(=O)(=O)C2C3CCC(N3)C2NCc2ccc3ccccc3c2)cc1

Standard InChI:  InChI=1S/C32H42N2O2S/c1-2-3-4-5-6-7-8-11-24-15-18-28(19-16-24)37(35,36)32-30-21-20-29(34-30)31(32)33-23-25-14-17-26-12-9-10-13-27(26)22-25/h9-10,12-19,22,29-34H,2-8,11,20-21,23H2,1H3

Standard InChI Key:  MQFFTKLJAPGZTH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4552145

   ---

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: 518.77

Molecular Weight (Monoisotopic): 518.2967

AlogP: 6.57

#Rotatable Bonds: 13

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: 7.65

CX LogD: 6.89

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.25

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