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

ID: ALA124826

Chembl Id: CHEMBL124826

PubChem CID: 10658523

Max Phase: Preclinical

Molecular Formula: C10H11N3O3S

Molecular Weight: 253.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)NC(=O)c1ccc2c(c1)S(=O)(=O)CC2

Standard InChI:  InChI=1S/C10H11N3O3S/c11-10(12)13-9(14)7-2-1-6-3-4-17(15,16)8(6)5-7/h1-2,5H,3-4H2,(H4,11,12,13,14)

Standard InChI Key:  MFUCHHQIDQYIMK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA124826

   N-(diaminomethylidene)-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: 253.28

Molecular Weight (Monoisotopic): 253.0521

AlogP: -0.36

#Rotatable Bonds: 1

Polar Surface Area: 113.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.54

CX Basic pKa: 7.77

CX LogP: -0.42

CX LogD: -0.94

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.47

Np Likeness Score: -1.07

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