ID: ALA5275080

Max Phase: Preclinical

Molecular Formula: C39H43F6N7O7S2

Molecular Weight: 636.85

Representations

Canonical SMILES:  CC[n+]1nn(-c2ccc(-c3nc(CCc4ccc(-c5ccccc5)cc4)cs3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F

Standard InChI:  InChI=1S/C36H41N7O2S.C2HF3O2.CHF3O3S/c1-2-42-32(10-6-7-19-37)25-43(40-42)31-17-18-33(34(24-31)45-23-22-41-21-20-38-36(41)44)35-39-30(26-46-35)16-13-27-11-14-29(15-12-27)28-8-4-3-5-9-28;3-2(4,5)1(6)7;2-1(3,4)8(5,6)7/h3-5,8-9,11-12,14-15,17-18,24-26H,2,6-7,10,13,16,19-23,37H2,1H3;(H,6,7);(H,5,6,7)

Standard InChI Key:  NJRBFUHPTKWWBE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 636.85

Molecular Weight (Monoisotopic): 636.3115

AlogP: 5.44

#Rotatable Bonds: 15

Polar Surface Area: 102.18

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.39

CX Basic pKa: 10.20

CX LogP: 2.79

CX LogD: 0.19

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.12

Np Likeness Score: -1.00

References

1. de Lucio H, Revuelto A, Carriles AA, de Castro S, García-González S, García-Soriano JC, Alcón-Calderón M, Sánchez-Murcia PA, Hermoso JA, Gago F, Camarasa MJ, Jiménez-Ruiz A, Velázquez S..  (2022)  Identification of 1,2,3-triazolium salt-based inhibitors of Leishmania infantum trypanothione disulfide reductase with enhanced antileishmanial potency in cellulo and increased selectivity.,  244  [PMID:36332553] [10.1016/j.ejmech.2022.114878]

Source

Source(1):

• Scientific Literature