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

ID: ALA126060

Chembl Id: CHEMBL126060

PubChem CID: 10496281

Max Phase: Preclinical

Molecular Formula: C14H19N3O4S

Molecular Weight: 325.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1c2cc(C)c(C(=O)N=C(N)N)cc2S(=O)(=O)C1(C)C

Standard InChI:  InChI=1S/C14H19N3O4S/c1-7-5-9-10(6-8(7)12(18)17-13(15)16)22(19,20)14(2,3)11(9)21-4/h5-6,11H,1-4H3,(H4,15,16,17,18)

Standard InChI Key:  VEZKOOXGHINACT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA126060

   N-(diaminomethylidene)-3-methoxy-2,2,5-trimethyl-1,1-dioxo-3H-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: 325.39

Molecular Weight (Monoisotopic): 325.1096

AlogP: 0.66

#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: ┄

CX Basic pKa: 7.51

CX LogP: 0.43

CX LogD: 0.07

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.61

Np Likeness Score: 0.00

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