ID: ALA5277048

Max Phase: Preclinical

Molecular Formula: C37H44N4O6S2

Molecular Weight: 704.91

Representations

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

Standard InChI:  InChI=1S/C37H44N4O6S2/c1-37(2,3)41-36(43)40-33(27-28-15-6-4-7-16-28)35(42)39-30(24-26-48(44,45)31-20-8-5-9-21-31)19-12-13-25-38-49(46,47)34-23-14-18-29-17-10-11-22-32(29)34/h4-11,14-18,20-24,26,30,33,38H,12-13,19,25,27H2,1-3H3,(H,39,42)(H2,40,41,43)/b26-24+/t30-,33-/m0/s1

Standard InChI Key:  LLNDXNSKLHLSOB-VXSVZQGUSA-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: 704.91

Molecular Weight (Monoisotopic): 704.2702

AlogP: 5.47

#Rotatable Bonds: 15

Polar Surface Area: 150.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.92

CX Basic pKa:

CX LogP: 5.13

CX LogD: 5.13

Aromatic Rings: 4

Heavy Atoms: 49

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