ID: ALA5266704

Max Phase: Preclinical

Molecular Formula: C40H41N3O7S2

Molecular Weight: 739.92

Representations

Canonical SMILES:  O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCCCNS(=O)(=O)c1ccc2ccccc2c1)OCc1ccccc1

Standard InChI:  InChI=1S/C40H41N3O7S2/c44-39(38(28-31-14-4-1-5-15-31)43-40(45)50-30-32-16-6-2-7-17-32)42-35(25-27-51(46,47)36-21-8-3-9-22-36)20-12-13-26-41-52(48,49)37-24-23-33-18-10-11-19-34(33)29-37/h1-11,14-19,21-25,27,29,35,38,41H,12-13,20,26,28,30H2,(H,42,44)(H,43,45)/b27-25+/t35-,38-/m0/s1

Standard InChI Key:  HZIFTQAJUHUDAL-BDMBWOFPSA-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: 739.92

Molecular Weight (Monoisotopic): 739.2386

AlogP: 6.30

#Rotatable Bonds: 17

Polar Surface Area: 147.74

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.08

CX Basic pKa:

CX LogP: 6.53

CX LogD: 6.53

Aromatic Rings: 5

Heavy Atoms: 52

QED Weighted: 0.09

Np Likeness Score: -0.45

References

1. Rocha DA, Silva EB, Fortes IS, Lopes MS, Ferreira RS, Andrade SF..  (2018)  Synthesis and structure-activity relationship studies of cruzain and rhodesain inhibitors.,  157  [PMID:30282318] [10.1016/j.ejmech.2018.08.079]

Source

Source(1):

• Scientific Literature