1-(2-(5-(4-(4-Ammoniobutyl)-1H-1,2,3-triazol-1-yl)-2-(4-phenylthiazol-2-yl)phenoxy)ethyl)imidazolidin-2-one 2,2,2-trifluoroacetate

ID: ALA4868156

PubChem CID: 138691101

Max Phase: Preclinical

Molecular Formula: C28H30F3N7O4S

Molecular Weight: 503.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCCc1cn(-c2ccc(-c3nc(-c4ccccc4)cs3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C26H29N7O2S.C2HF3O2/c27-11-5-4-8-20-17-33(31-30-20)21-9-10-22(24(16-21)35-15-14-32-13-12-28-26(32)34)25-29-23(18-36-25)19-6-2-1-3-7-19;3-2(4,5)1(6)7/h1-3,6-7,9-10,16-18H,4-5,8,11-15,27H2,(H,28,34);(H,6,7)

Standard InChI Key:  LCMDYXPLHXUXLV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    5.0492   -6.5308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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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: 503.63

Molecular Weight (Monoisotopic): 503.2103

AlogP: 3.74

#Rotatable Bonds: 11

Polar Surface Area: 111.19

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.57

CX Basic pKa: 10.20

CX LogP: 3.38

CX LogD: 0.77

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -1.65

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