ID: ALA5194226

Max Phase: Preclinical

Molecular Formula: C15H21N5O2S

Molecular Weight: 335.43

Representations

Canonical SMILES:  CCCCC(=O)Nc1nc(SC(=O)CCCC)c2nc[nH]c2n1

Standard InChI:  InChI=1S/C15H21N5O2S/c1-3-5-7-10(21)18-15-19-13-12(16-9-17-13)14(20-15)23-11(22)8-6-4-2/h9H,3-8H2,1-2H3,(H2,16,17,18,19,20,21)

Standard InChI Key:  HIJYUUHMNCHCQM-UHFFFAOYSA-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: 335.43

Molecular Weight (Monoisotopic): 335.1416

AlogP: 3.29

#Rotatable Bonds: 8

Polar Surface Area: 100.63

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.57

CX Basic pKa: 2.39

CX LogP: 3.48

CX LogD: 3.47

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -0.83

References

1. Murtuja S, Shilkar D, Sarkar B, Sinha BN, Jayaprakash V..  (2021)  A short survey of dengue protease inhibitor development in the past 6 years (2015-2020) with an emphasis on similarities between DENV and SARS-CoV-2 proteases.,  49  [PMID:34601454] [10.1016/j.bmc.2021.116415]

Source

Source(1):

• Scientific Literature