ID: ALA5278716

Max Phase: Preclinical

Molecular Formula: C36H47N3O7S2

Molecular Weight: 697.92

Representations

Canonical SMILES:  CCCCCCS(=O)(=O)NCCCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C36H47N3O7S2/c1-2-3-4-16-26-48(44,45)37-25-15-14-21-32(24-27-47(42,43)33-22-12-7-13-23-33)38-35(40)34(28-30-17-8-5-9-18-30)39-36(41)46-29-31-19-10-6-11-20-31/h5-13,17-20,22-24,27,32,34,37H,2-4,14-16,21,25-26,28-29H2,1H3,(H,38,40)(H,39,41)/b27-24+/t32-,34-/m0/s1

Standard InChI Key:  IQTSIMGOKBAONQ-INCVTBEMSA-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: 697.92

Molecular Weight (Monoisotopic): 697.2855

AlogP: 5.67

#Rotatable Bonds: 21

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: 11.49

CX Basic pKa:

CX LogP: 5.79

CX LogD: 5.79

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.12

Np Likeness Score: -0.35

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