ID: ALA5270132

Max Phase: Preclinical

Molecular Formula: C40H39N5O5S2

Molecular Weight: 733.92

Representations

Canonical SMILES:  O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCCCNS(=O)(=O)c1cccc2ccccc12)[C@H](Cc1ccccc1)n1cc(-c2ccccc2)nn1

Standard InChI:  InChI=1S/C40H39N5O5S2/c46-40(38(29-31-15-4-1-5-16-31)45-30-37(43-44-45)33-18-6-2-7-19-33)42-34(26-28-51(47,48)35-22-8-3-9-23-35)21-12-13-27-41-52(49,50)39-25-14-20-32-17-10-11-24-36(32)39/h1-11,14-20,22-26,28,30,34,38,41H,12-13,21,27,29H2,(H,42,46)/b28-26+/t34-,38-/m0/s1

Standard InChI Key:  KNOWCPCLCCJOJC-OSHHJBRTSA-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: 733.92

Molecular Weight (Monoisotopic): 733.2393

AlogP: 6.50

#Rotatable Bonds: 16

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:

CX LogP: 7.05

CX LogD: 7.04

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.11

Np Likeness Score: -0.76

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