4-(1-(3-(2-(2-oxoimidazolidin-1-yl)ethoxy)-4-(4-phenethylthiazol-2-yl)phenyl)-1H-1,2,3-triazol-4-yl)butanoic acid

ID: ALA4878679

PubChem CID: 164628071

Max Phase: Preclinical

Molecular Formula: C28H30N6O4S

Molecular Weight: 546.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CCCc1cn(-c2ccc(-c3nc(CCc4ccccc4)cs3)c(OCCN3CCNC3=O)c2)nn1

Standard InChI:  InChI=1S/C28H30N6O4S/c35-26(36)8-4-7-21-18-34(32-31-21)23-11-12-24(25(17-23)38-16-15-33-14-13-29-28(33)37)27-30-22(19-39-27)10-9-20-5-2-1-3-6-20/h1-3,5-6,11-12,17-19H,4,7-10,13-16H2,(H,29,37)(H,35,36)

Standard InChI Key:  VMFNSKLJJUTIMP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4878679

   ---

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: 546.65

Molecular Weight (Monoisotopic): 546.2049

AlogP: 3.99

#Rotatable Bonds: 13

Polar Surface Area: 122.47

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.66

CX Basic pKa: 2.19

CX LogP: 3.83

CX LogD: 0.65

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -1.49

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