1-(2-(5-(4-(4-Ammoniumbutyl)-1H-1,2,3-triazol-1-yl)-2-(4-(2-(2,3-dihydrobenzofuran-6-yl)ethyl)thiazol-2-yl)phenoxy)ethyl)imidazolidin-2-one 2,2,2-trifluoroacetate

ID: ALA4859330

Chembl Id: CHEMBL4859330

PubChem CID: 164615993

Max Phase: Preclinical

Molecular Formula: C30H32F3N7O5S

Molecular Weight: 545.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCCc1cn(-c2ccc(-c3nc(-c4ccc5c(c4)OCC5)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C28H31N7O3S.C2HF3O2/c29-9-2-1-3-21-17-35(33-32-21)22-6-7-23(26(16-22)38-14-12-34-11-10-30-28(34)36)27-31-24(18-39-27)20-5-4-19-8-13-37-25(19)15-20;3-2(4,5)1(6)7/h4-7,15-18H,1-3,8-14,29H2,(H,30,36);(H,6,7)

Standard InChI Key:  FDMUICROIBDLGM-UHFFFAOYSA-N

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: 545.67

Molecular Weight (Monoisotopic): 545.2209

AlogP: 3.68

#Rotatable Bonds: 11

Polar Surface Area: 120.42

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.57

CX Basic pKa: 10.20

CX LogP: 3.26

CX LogD: 0.66

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: -1.41

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