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

ID: ALA4553173

PubChem CID: 155510399

Max Phase: Preclinical

Molecular Formula: C33H44N2O2S

Molecular Weight: 532.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCc1ccc(S(=O)(=O)C2C3CCC(N3)C2NCc2ccc3ccccc3c2)cc1

Standard InChI:  InChI=1S/C33H44N2O2S/c1-2-3-4-5-6-7-8-9-12-25-16-19-29(20-17-25)38(36,37)33-31-22-21-30(35-31)32(33)34-24-26-15-18-27-13-10-11-14-28(27)23-26/h10-11,13-20,23,30-35H,2-9,12,21-22,24H2,1H3

Standard InChI Key:  FYNBPNBJINMBSG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4553173

   ---

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: 532.79

Molecular Weight (Monoisotopic): 532.3123

AlogP: 6.96

#Rotatable Bonds: 14

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: 8.09

CX LogD: 7.33

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.22

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