ID: ALA5288347

Max Phase: Preclinical

Molecular Formula: C39H40N4O5S3

Molecular Weight: 740.97

Representations

Canonical SMILES:  O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCCCNS(=O)(=O)c1cccc2ccccc12)[C@H](Cc1ccccc1)NC(=S)Nc1ccccc1

Standard InChI:  InChI=1S/C39H40N4O5S3/c44-38(36(29-30-15-4-1-5-16-30)43-39(49)42-32-19-6-2-7-20-32)41-33(26-28-50(45,46)34-22-8-3-9-23-34)21-12-13-27-40-51(47,48)37-25-14-18-31-17-10-11-24-35(31)37/h1-11,14-20,22-26,28,33,36,40H,12-13,21,27,29H2,(H,41,44)(H2,42,43,49)/b28-26+/t33-,36-/m0/s1

Standard InChI Key:  KMVZBYKQAKQKDQ-PAHQXCIESA-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: 740.97

Molecular Weight (Monoisotopic): 740.2161

AlogP: 6.36

#Rotatable Bonds: 16

Polar Surface Area: 133.47

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.92

CX Basic pKa:

CX LogP: 6.98

CX LogD: 6.98

Aromatic Rings: 5

Heavy Atoms: 51

QED Weighted: 0.07

Np Likeness Score: -0.73

References

1. Doherty W, Adler N, Butler TJ, Knox AJS, Evans P..  (2020)  Synthesis and optimisation of P₃ substituted vinyl sulfone-based inhibitors as anti-trypanosomal agents.,  28  (23.0): [PMID:32992251] [10.1016/j.bmc.2020.115774]

Source

Source(1):

• Scientific Literature