ID: ALA5276715

Max Phase: Preclinical

Molecular Formula: C32H35N3O5S2

Molecular Weight: 605.78

Representations

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

Standard InChI:  InChI=1S/C32H35N3O5S2/c33-30(24-25-12-3-1-4-13-25)32(36)35-27(21-23-41(37,38)28-17-5-2-6-18-28)16-9-10-22-34-42(39,40)31-20-11-15-26-14-7-8-19-29(26)31/h1-8,11-15,17-21,23,27,30,34H,9-10,16,22,24,33H2,(H,35,36)/b23-21+/t27-,30-/m0/s1

Standard InChI Key:  YYGOCEKQETVOSZ-FNTSRBGKSA-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: 4.33

#Rotatable Bonds: 14

Polar Surface Area: 135.43

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.93

CX Basic pKa: 7.61

CX LogP: 4.37

CX LogD: 3.95

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.18

Np Likeness Score: -0.39

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