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

ID: ALA331457

Chembl Id: CHEMBL331457

PubChem CID: 10710154

Max Phase: Preclinical

Molecular Formula: C13H17N3O4S

Molecular Weight: 311.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1(C)CS(=O)(=O)c2cc(C(=O)N=C(N)N)c(C)cc21

Standard InChI:  InChI=1S/C13H17N3O4S/c1-7-4-9-10(5-8(7)11(17)16-12(14)15)21(18,19)6-13(9,2)20-3/h4-5H,6H2,1-3H3,(H4,14,15,16,17)

Standard InChI Key:  NSYLKEYRQBPJBL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA331457

   N-Diaminomethylene-2,3-dihydro-3-methoxy-3,5-dimethyl-1-benzothiophene-6-carboxamide-1,1-dioxide

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: 311.36

Molecular Weight (Monoisotopic): 311.0940

AlogP: 0.06

#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: 13.98

CX Basic pKa: 7.53

CX LogP: -0.30

CX LogD: -0.66

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.59

Np Likeness Score: -0.13

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