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

ID: ALA4848781

PubChem CID: 164617237

Max Phase: Preclinical

Molecular Formula: C32H35N7O2S

Molecular Weight: 581.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCNCc1nccn1-c1ccc(-c2nc(CCc3ccc4ccccc4c3)cs2)c(OCCN2CCNC2=O)c1

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

Standard InChI Key:  DHTSRULCJGSEII-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4848781

   ---

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: 581.75

Molecular Weight (Monoisotopic): 581.2573

AlogP: 4.39

#Rotatable Bonds: 13

Polar Surface Area: 110.33

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.49

CX Basic pKa: 9.39

CX LogP: 3.46

CX LogD: 1.50

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.18

Np Likeness Score: -1.43

References

1. Revuelto A, de Lucio H, García-Soriano JC, Sánchez-Murcia PA, Gago F, Jiménez-Ruiz A, Camarasa MJ, Velázquez S..  (2021)  Efficient Dimerization Disruption of Leishmania infantum Trypanothione Reductase by Triazole-phenyl-thiazoles.,  64  (9.0): [PMID:33945281] [10.1021/acs.jmedchem.1c00206]

Source

Source(1):

• Scientific Literature