1-(2-(5-(4-(4-Ammoniumbutyl)-1H-1,2,3-triazol-1-yl)-2-(4-(2-(3,4-dihydro-2H-1lamda2-quinolin-5-yl)ethyl)thiazol-2-yl)phenoxy)ethyl)imidazolidin-2-one 2,2,2-trifluoroacetate

ID: ALA4860546

PubChem CID: 164618175

Max Phase: Preclinical

Molecular Formula: C31H35F3N8O4S

Molecular Weight: 558.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCCc1cn(-c2ccc(-c3nc(-c4ccc5c(c4)CCCN5)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C29H34N8O2S.C2HF3O2/c30-10-2-1-5-22-18-37(35-34-22)23-7-8-24(27(17-23)39-15-14-36-13-12-32-29(36)38)28-33-26(19-40-28)21-6-9-25-20(16-21)4-3-11-31-25;3-2(4,5)1(6)7/h6-9,16-19,31H,1-5,10-15,30H2,(H,32,38);(H,6,7)

Standard InChI Key:  LUWWXWHRTMTBOH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 45 47  2  0
M  END

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: 558.71

Molecular Weight (Monoisotopic): 558.2525

AlogP: 4.10

#Rotatable Bonds: 11

Polar Surface Area: 123.22

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.59

CX Basic pKa: 10.20

CX LogP: 3.34

CX LogD: 0.73

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: -1.54

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