ID: ALA5268439

Max Phase: Preclinical

Molecular Formula: C36H37N5O5S

Molecular Weight: 651.79

Representations

Canonical SMILES:  O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCCCn1nnc2ccccc21)OCc1ccccc1

Standard InChI:  InChI=1S/C36H37N5O5S/c42-35(33(26-28-14-4-1-5-15-28)38-36(43)46-27-29-16-6-2-7-17-29)37-30(23-25-47(44,45)31-19-8-3-9-20-31)18-12-13-24-41-34-22-11-10-21-32(34)39-40-41/h1-11,14-17,19-23,25,30,33H,12-13,18,24,26-27H2,(H,37,42)(H,38,43)/b25-23+/t30-,33-/m0/s1

Standard InChI Key:  WTFYNMVKWZSYGX-RONSYSESSA-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: 651.79

Molecular Weight (Monoisotopic): 651.2515

AlogP: 5.61

#Rotatable Bonds: 15

Polar Surface Area: 132.28

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.09

CX Basic pKa: 0.44

CX LogP: 6.16

CX LogD: 6.16

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.14

Np Likeness Score: -0.73

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