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

ID: ALA4536043

PubChem CID: 77722082

Max Phase: Preclinical

Molecular Formula: C36H43N3O3

Molecular Weight: 565.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N1CC2CC(c3ccc(CCOc4ccccc4C(C)C)cc3)=C(C(=O)N(C)CCc3ccccc3)C(C1)N2

Standard InChI:  InChI=1S/C36H43N3O3/c1-25(2)31-12-8-9-13-34(31)42-21-19-28-14-16-29(17-15-28)32-22-30-23-39(26(3)40)24-33(37-30)35(32)36(41)38(4)20-18-27-10-6-5-7-11-27/h5-17,25,30,33,37H,18-24H2,1-4H3

Standard InChI Key:  GNXPFKOOLBDVIC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4536043

   3-acetyl-N-methyl-N-(2-phenylethyl)-7-[4-[2-(2-propan-2-ylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

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: 565.76

Molecular Weight (Monoisotopic): 565.3304

AlogP: 5.48

#Rotatable Bonds: 10

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: 5.35

CX LogD: 5.07

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.35

Np Likeness Score: -0.37

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