ID: ALA5280981

Max Phase: Preclinical

Molecular Formula: C37H44N4O6S2

Molecular Weight: 704.91

Representations

Canonical SMILES:  CCCCNC(=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/c1-2-3-25-38-37(43)41-34(28-29-15-6-4-7-16-29)36(42)40-31(24-27-48(44,45)32-20-8-5-9-21-32)19-12-13-26-39-49(46,47)35-23-14-18-30-17-10-11-22-33(30)35/h4-11,14-18,20-24,27,31,34,39H,2-3,12-13,19,25-26,28H2,1H3,(H,40,42)(H2,38,41,43)/b27-24+/t31-,34-/m0/s1

Standard InChI Key:  KRPJIRQGVUZTPY-OWQPCTAPSA-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: 18

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: 5.40

CX LogD: 5.40

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.10

Np Likeness Score: -0.64

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