3-acetyl-7-(4-(2-(4-tert-butyl-2-methylphenoxy)ethyl)phenyl)-N-methyl-N-phenethyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

ID: ALA4558109

PubChem CID: 155554367

Max Phase: Preclinical

Molecular Formula: C38H47N3O3

Molecular Weight: 593.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N1CC2CC(c3ccc(CCOc4ccc(C(C)(C)C)cc4C)cc3)=C(C(=O)N(C)CCc3ccccc3)C(C1)N2

Standard InChI:  InChI=1S/C38H47N3O3/c1-26-22-31(38(3,4)5)16-17-35(26)44-21-19-29-12-14-30(15-13-29)33-23-32-24-41(27(2)42)25-34(39-32)36(33)37(43)40(6)20-18-28-10-8-7-9-11-28/h7-17,22,32,34,39H,18-21,23-25H2,1-6H3

Standard InChI Key:  NLWODBSBHSHNEK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4558109

   ---

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: 593.81

Molecular Weight (Monoisotopic): 593.3617

AlogP: 5.96

#Rotatable Bonds: 9

Polar Surface Area: 61.88

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.36

CX LogP: 6.16

CX LogD: 5.88

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.33

Np Likeness Score: -0.49

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