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

ID: ALA122853

Chembl Id: CHEMBL122853

PubChem CID: 10804809

Max Phase: Preclinical

Molecular Formula: C13H15N3O4S

Molecular Weight: 309.35

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C(C)(C)C2=O

Standard InChI:  InChI=1S/C13H15N3O4S/c1-6-4-8-9(5-7(6)11(18)16-12(14)15)21(19,20)13(2,3)10(8)17/h4-5H,1-3H3,(H4,14,15,16,18)

Standard InChI Key:  HQABYSSNPFYRLP-UHFFFAOYSA-N

Associated Targets(Human)

Homo sapiens (32628 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

SLC9A1 Sodium/hydrogen exchanger (151 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 309.35Molecular Weight (Monoisotopic): 309.0783AlogP: 0.16#Rotatable Bonds: 1
Polar Surface Area: 132.68Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.21CX LogP: 0.22CX LogD: 0.01
Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.56Np Likeness Score: -0.32

References

1. Baumgarth M, Beier N, Gericke R..  (1998)  Bicyclic acylguanidine Na+/H+ antiporter inhibitors.,  41  (19): [PMID:9733499] [10.1021/jm981031w]

Source