ID: ALA1877532

Max Phase: Preclinical

Molecular Formula: C19H16N2O7S2

Molecular Weight: 448.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C19H16N2O7S2/c1-11-6-7-12(8-16(11)21(25)26)30(27,28)20-15-9-17(29-10-18(22)23)19(24)14-5-3-2-4-13(14)15/h2-9,20,24H,10H2,1H3,(H,22,23)

Standard InChI Key:  NYMGZFXBDHNNOY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 448.48

Molecular Weight (Monoisotopic): 448.0399

AlogP: 3.74

#Rotatable Bonds: 7

Polar Surface Area: 146.84

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.17

CX Basic pKa:

CX LogP: 3.40

CX LogD: -0.32

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.21

Np Likeness Score: -1.57

References

1. PubChem BioAssay data set, 

2. Bhakat S, Karubiu W, Jayaprakash V, Soliman ME..  (2014)  A perspective on targeting non-structural proteins to combat neglected tropical diseases: Dengue, West Nile and Chikungunya viruses.,  87  [PMID:25305334] [10.1016/j.ejmech.2014.10.010]

3. Behnam MA, Nitsche C, Boldescu V, Klein CD..  (2016)  The Medicinal Chemistry of Dengue Virus.,  59  (12): [PMID:26771861] [10.1021/acs.jmedchem.5b01653]

4. Timiri AK, Sinha BN, Jayaprakash V..  (2016)  Progress and prospects on DENV protease inhibitors.,  117  [PMID:27092412] [10.1016/j.ejmech.2016.04.008]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays