ID: ALA5274580

Max Phase: Preclinical

Molecular Formula: C38H45N5O6S2

Molecular Weight: 731.94

Representations

Canonical SMILES:  CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCCCNS(=O)(=O)c2cccc3ccccc23)CC1

Standard InChI:  InChI=1S/C38H45N5O6S2/c1-42-24-26-43(27-25-42)38(45)41-35(29-30-13-4-2-5-14-30)37(44)40-32(22-28-50(46,47)33-18-6-3-7-19-33)17-10-11-23-39-51(48,49)36-21-12-16-31-15-8-9-20-34(31)36/h2-9,12-16,18-22,28,32,35,39H,10-11,17,23-27,29H2,1H3,(H,40,44)(H,41,45)/b28-22+/t32-,35-/m0/s1

Standard InChI Key:  RGCNTAKNBCPQKY-DQYIXCKGSA-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: 731.94

Molecular Weight (Monoisotopic): 731.2811

AlogP: 4.33

#Rotatable Bonds: 15

Polar Surface Area: 144.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.93

CX Basic pKa: 7.02

CX LogP: 4.15

CX LogD: 3.99

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.15

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