ID: ALA5269349

Max Phase: Preclinical

Molecular Formula: C38H41F6N7O7S2

Molecular Weight: 622.82

Representations

Canonical SMILES:  C[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/C35H39N7O2S.C2HF3O2.CHF3O3S/c1-40-31(9-5-6-18-36)24-42(39-40)30-16-17-32(33(23-30)44-22-21-41-20-19-37-35(41)43)34-38-29(25-45-34)15-12-26-10-13-28(14-11-26)27-7-3-2-4-8-27;3-2(4,5)1(6)7;2-1(3,4)8(5,6)7/h2-4,7-8,10-11,13-14,16-17,23-25H,5-6,9,12,15,18-22,36H2,1H3;(H,6,7);(H,5,6,7)

Standard InChI Key:  DRUJOKCPVUXITN-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: 622.82

Molecular Weight (Monoisotopic): 622.2959

AlogP: 4.96

#Rotatable Bonds: 14

Polar Surface Area: 102.18

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.39

CX Basic pKa: 10.20

CX LogP: 2.43

CX LogD: -0.17

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.13

Np Likeness Score: -0.99

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