SID22402505

ID: ALA1372119

Chembl Id: CHEMBL1372119

PubChem CID: 4841411

Max Phase: Preclinical

Molecular Formula: C19H21N7O5S2

Molecular Weight: 491.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cc(S(=O)(=O)NCCN2CCOCC2)ccc1Sc1nnnn1-c1ccccc1

Standard InChI:  InChI=1S/C19H21N7O5S2/c27-26(28)17-14-16(33(29,30)20-8-9-24-10-12-31-13-11-24)6-7-18(17)32-19-21-22-23-25(19)15-4-2-1-3-5-15/h1-7,14,20H,8-13H2

Standard InChI Key:  PWYCXXIBNGYTHN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1372119

   N-(2-morpholin-4-ylethyl)-3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzenesulfonamide

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

Calculated Properties

Molecular Weight: 491.56

Molecular Weight (Monoisotopic): 491.1046

AlogP: 1.33

#Rotatable Bonds: 9

Polar Surface Area: 145.38

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.39

CX Basic pKa: 5.08

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -2.80

References

1. PubChem BioAssay data set, 

2. Sokolova AS,Yarovaya OI,Zybkina AV,Mordvinova ED,Shcherbakova NS,Zaykovskaya AV,Baev DS,Tolstikova TG,Shcherbakov DN,Pyankov OV,Maksyutov RA,Salakhutdinov NF.  (2020)  Monoterpenoid-based inhibitors of filoviruses targeting the glycoprotein-mediated entry process.,  207  [PMID:32905862] [10.1016/j.ejmech.2020.112726]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays