ID: ALA5288334

Max Phase: Preclinical

Molecular Formula: C41H41N3O8S2

Molecular Weight: 767.93

Representations

Canonical SMILES:  O=C(Cc1ccc2c(c1)OCO2)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCCCNS(=O)(=O)c1cccc2ccccc12

Standard InChI:  InChI=1S/C41H41N3O8S2/c45-40(28-31-21-22-37-38(27-31)52-29-51-37)44-36(26-30-12-3-1-4-13-30)41(46)43-33(23-25-53(47,48)34-17-5-2-6-18-34)16-9-10-24-42-54(49,50)39-20-11-15-32-14-7-8-19-35(32)39/h1-8,11-15,17-23,25,27,33,36,42H,9-10,16,24,26,28-29H2,(H,43,46)(H,44,45)/b25-23+/t33-,36-/m0/s1

Standard InChI Key:  CUKJSVPHTFYYTM-HMJRBNEZSA-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: 767.93

Molecular Weight (Monoisotopic): 767.2335

AlogP: 5.46

#Rotatable Bonds: 17

Polar Surface Area: 156.97

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.92

CX Basic pKa:

CX LogP: 5.64

CX LogD: 5.64

Aromatic Rings: 5

Heavy Atoms: 54

QED Weighted: 0.11

Np Likeness Score: -0.44

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