ID: ALA5282154

Max Phase: Preclinical

Molecular Formula: C32H35N3O5S2

Molecular Weight: 605.78

Representations

Canonical SMILES:  O=C1N[C@@H](CCCCNS(=O)(=O)c2cccc3ccccc23)[C@@H](CS(=O)(=O)c2ccccc2)N[C@H]1Cc1ccccc1

Standard InChI:  InChI=1S/C32H35N3O5S2/c36-32-29(22-24-12-3-1-4-13-24)34-30(23-41(37,38)26-16-5-2-6-17-26)28(35-32)19-9-10-21-33-42(39,40)31-20-11-15-25-14-7-8-18-27(25)31/h1-8,11-18,20,28-30,33-34H,9-10,19,21-23H2,(H,35,36)/t28-,29-,30+/m0/s1

Standard InChI Key:  PWKXMVKSRWRGOE-OIFRRMEBSA-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: 605.78

Molecular Weight (Monoisotopic): 605.2018

AlogP: 3.83

#Rotatable Bonds: 12

Polar Surface Area: 121.44

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.92

CX Basic pKa: 5.53

CX LogP: 4.31

CX LogD: 4.30

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -0.37

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