N-(5-Methyl-1,1-dioxo-2,3-dihydro-1H-1lambda*6*-benzo[b]thiophene-6-carbonyl)-guanidine

ID: ALA124884

Chembl Id: CHEMBL124884

PubChem CID: 10730538

Max Phase: Preclinical

Molecular Formula: C11H13N3O3S

Molecular Weight: 267.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CC2

Standard InChI:  InChI=1S/C11H13N3O3S/c1-6-4-7-2-3-18(16,17)9(7)5-8(6)10(15)14-11(12)13/h4-5H,2-3H2,1H3,(H4,12,13,14,15)

Standard InChI Key:  KWQAHKWQKRXLGQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA124884

   N-(diaminomethylidene)-5-methyl-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: 267.31

Molecular Weight (Monoisotopic): 267.0678

AlogP: -0.26

#Rotatable Bonds: 1

Polar Surface Area: 115.61

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.64

CX LogP: -0.30

CX LogD: -0.73

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.54

Np Likeness Score: -0.80

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