ID: ALA5289523

Max Phase: Preclinical

Molecular Formula: C40H39F3N4O5S3

Molecular Weight: 808.97

Representations

Canonical SMILES:  O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCCCNS(=O)(=O)c1cccc2ccccc12)[C@H](Cc1ccccc1)NC(=S)Nc1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C40H39F3N4O5S3/c41-40(42,43)31-21-23-33(24-22-31)46-39(53)47-36(28-29-12-3-1-4-13-29)38(48)45-32(25-27-54(49,50)34-17-5-2-6-18-34)16-9-10-26-44-55(51,52)37-20-11-15-30-14-7-8-19-35(30)37/h1-8,11-15,17-25,27,32,36,44H,9-10,16,26,28H2,(H,45,48)(H2,46,47,53)/b27-25+/t32-,36-/m0/s1

Standard InChI Key:  OACCGDHLUUCRDE-AEMIHUFGSA-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: 808.97

Molecular Weight (Monoisotopic): 808.2035

AlogP: 7.38

#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: 7.86

CX LogD: 7.86

Aromatic Rings: 5

Heavy Atoms: 55

QED Weighted: 0.06

Np Likeness Score: -0.87

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