N-(3-Methoxy-1,1-dioxo-2,3-dihydro-1H-1lambda*6*-benzo[b]thiophene-6-carbonyl)-guanidine

ID: ALA124987

Chembl Id: CHEMBL124987

PubChem CID: 10826824

Max Phase: Preclinical

Molecular Formula: C11H13N3O4S

Molecular Weight: 283.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1CS(=O)(=O)c2cc(C(=O)N=C(N)N)ccc21

Standard InChI:  InChI=1S/C11H13N3O4S/c1-18-8-5-19(16,17)9-4-6(2-3-7(8)9)10(15)14-11(12)13/h2-4,8H,5H2,1H3,(H4,12,13,14,15)

Standard InChI Key:  IYTDXAXRKQSXRA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA124987

   N-(diaminomethylidene)-3-methoxy-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxamide

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: 283.31

Molecular Weight (Monoisotopic): 283.0627

AlogP: -0.42

#Rotatable Bonds: 2

Polar Surface Area: 124.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.71

CX Basic pKa: 7.62

CX LogP: -1.09

CX LogD: -1.50

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.56

Np Likeness Score: -0.51

References

1. Baumgarth M, Beier N, Gericke R..  (1998)  Bicyclic acylguanidine Na+/H+ antiporter inhibitors.,  41  (19): [PMID:9733499] [10.1021/jm981031w]

Source

Source(1):

• Scientific Literature