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

ID: ALA332433

Chembl Id: CHEMBL332433

PubChem CID: 11722748

Max Phase: Preclinical

Molecular Formula: C14H17N3O3S

Molecular Weight: 307.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1c2cc(C)c(C(=O)N=C(N)N)cc2S(=O)(=O)C1(C)C

Standard InChI:  InChI=1S/C14H17N3O3S/c1-7-5-10-8(2)14(3,4)21(19,20)11(10)6-9(7)12(18)17-13(15)16/h5-6H,2H2,1,3-4H3,(H4,15,16,17,18)

Standard InChI Key:  STXHWXUFKRIGMU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA332433

   N-(diaminomethylidene)-2,2,5-trimethyl-3-methylidene-1,1-dioxo-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: 307.38

Molecular Weight (Monoisotopic): 307.0991

AlogP: 0.99

#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: 7.31

CX LogP: 0.94

CX LogD: 0.68

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.59

Np Likeness Score: -0.17

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