ID: ALA5278871

Max Phase: Preclinical

Molecular Formula: C40H47N5O5S2

Molecular Weight: 741.98

Representations

Canonical SMILES:  CCCCCCc1cn([C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCCCNS(=O)(=O)c2cccc3ccccc23)nn1

Standard InChI:  InChI=1S/C40H47N5O5S2/c1-2-3-4-9-22-35-31-45(44-43-35)38(30-32-17-7-5-8-18-32)40(46)42-34(27-29-51(47,48)36-23-10-6-11-24-36)21-14-15-28-41-52(49,50)39-26-16-20-33-19-12-13-25-37(33)39/h5-8,10-13,16-20,23-27,29,31,34,38,41H,2-4,9,14-15,21-22,28,30H2,1H3,(H,42,46)/b29-27+/t34-,38-/m0/s1

Standard InChI Key:  PWSUSVYMWVMJQU-DBMTZLIISA-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: 741.98

Molecular Weight (Monoisotopic): 741.3019

AlogP: 6.96

#Rotatable Bonds: 20

Polar Surface Area: 140.12

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.92

CX Basic pKa: 0.52

CX LogP: 7.62

CX LogD: 7.62

Aromatic Rings: 5

Heavy Atoms: 52

QED Weighted: 0.08

Np Likeness Score: -0.66

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