ID: ALA5277825

Max Phase: Preclinical

Molecular Formula: C38H38N4O6S2

Molecular Weight: 710.88

Representations

Canonical SMILES:  O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCCCNS(=O)(=O)c1cccc2ccccc12)c1ccncc1

Standard InChI:  InChI=1S/C38H38N4O6S2/c43-37(31-21-25-39-26-22-31)42-35(28-29-12-3-1-4-13-29)38(44)41-32(23-27-49(45,46)33-17-5-2-6-18-33)16-9-10-24-40-50(47,48)36-20-11-15-30-14-7-8-19-34(30)36/h1-8,11-15,17-23,25-27,32,35,40H,9-10,16,24,28H2,(H,41,44)(H,42,43)/b27-23+/t32-,35-/m0/s1

Standard InChI Key:  HARJYUJVTCRLKA-VPMNULLGSA-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: 710.88

Molecular Weight (Monoisotopic): 710.2233

AlogP: 5.20

#Rotatable Bonds: 16

Polar Surface Area: 151.40

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.92

CX Basic pKa: 3.39

CX LogP: 4.82

CX LogD: 4.82

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.12

Np Likeness Score: -0.61

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