N1,N1-Dimethyl-N4-(2-nitro-4-(trifluoromethyl)benzenesulfonamide)-bisguanidine

ID: ALA3335620

Chembl Id: CHEMBL3335620

PubChem CID: 118714596

Max Phase: Preclinical

Molecular Formula: C11H13F3N6O4S

Molecular Weight: 382.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C(=N)/N=C(\N)NS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C11H13F3N6O4S/c1-19(2)10(16)17-9(15)18-25(23,24)8-4-3-6(11(12,13)14)5-7(8)20(21)22/h3-5H,1-2H3,(H4,15,16,17,18)

Standard InChI Key:  CFQKQVWTFFPBET-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3335620

   ---

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: 382.32

Molecular Weight (Monoisotopic): 382.0671

AlogP: 0.70

#Rotatable Bonds: 3

Polar Surface Area: 154.78

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.94

CX Basic pKa: 15.00

CX LogP: 0.74

CX LogD: 0.61

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.30

Np Likeness Score: -1.53

References

1. Rautio J, Vernerová M, Aufderhaar I, Huttunen KM..  (2014)  Glutathione-S-transferase selective release of metformin from its sulfonamide prodrug.,  24  (21): [PMID:25248681] [10.1016/j.bmcl.2014.09.019]

Source

Source(1):

• Scientific Literature