3-(2-(5-(5-(((2-aminoethyl)amino)methyl)-1H-imidazol-1-yl)-2-(4-(2-(naphthalen-2-yl)ethyl)thiazol-2-yl)phenoxy)ethyl)imidazolidin-4-one

ID: ALA5282364

Max Phase: Preclinical

Molecular Formula: C32H35N7O2S

Molecular Weight: 581.75

Names and Identifiers

Canonical SMILES:  NCCNCc1cncn1-c1ccc(-c2nc(CCc3ccc4ccccc4c3)cs2)c(OCCN2CNCC2=O)c1

Standard InChI:  InChI=1S/C32H35N7O2S/c33-11-12-34-17-28-18-35-22-39(28)27-9-10-29(30(16-27)41-14-13-38-21-36-19-31(38)40)32-37-26(20-42-32)8-6-23-5-7-24-3-1-2-4-25(24)15-23/h1-5,7,9-10,15-16,18,20,22,34,36H,6,8,11-14,17,19,21,33H2

Standard InChI Key:  SFCWTCGUPAAJSE-UHFFFAOYSA-N

Molfile:  

 
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 37 41  1  0
 38 42  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5282364

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 581.75

Molecular Weight (Monoisotopic): 581.2573

AlogP: 3.75

#Rotatable Bonds: 13

Polar Surface Area: 110.33

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.43

CX LogP: 3.04

CX LogD: 0.99

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.18

Np Likeness Score: -1.07

References

1. Algar S, Martín-Martínez M, González-Muñiz R..  (2021)  Evolution in non-peptide α-helix mimetics on the road to effective protein-protein interaction modulators.,  211  [PMID:33423841] [10.1016/j.ejmech.2020.113015]

Source

Source(1):

• Scientific Literature