N-(5-(carbamimidoylcarbamoyl)-2-(3-(4-(2,3,4-trimethoxybenzyl)piperazin-1-yl)propoxy)phenyl)thiophene-2-carboxamide

ID: ALA1829137

Chembl Id: CHEMBL1829137

PubChem CID: 54770665

Max Phase: Preclinical

Molecular Formula: C30H38N6O6S

Molecular Weight: 610.74

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(CN2CCN(CCCOc3ccc(C(=O)NC(=N)N)cc3NC(=O)c3cccs3)CC2)c(OC)c1OC

Standard InChI:  InChI=1S/C30H38N6O6S/c1-39-24-10-8-21(26(40-2)27(24)41-3)19-36-14-12-35(13-15-36)11-5-16-42-23-9-7-20(28(37)34-30(31)32)18-22(23)33-29(38)25-6-4-17-43-25/h4,6-10,17-18H,5,11-16,19H2,1-3H3,(H,33,38)(H4,31,32,34,37)

Standard InChI Key:  RLWBQAMNUFUHJR-UHFFFAOYSA-N

Associated Targets(non-human)

Slc9a1 Sodium/hydrogen exchanger 1 (138 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: 610.74Molecular Weight (Monoisotopic): 610.2574AlogP: 3.24#Rotatable Bonds: 13
Polar Surface Area: 151.47Molecular Species: NEUTRALHBA: 10HBD: 4
#RO5 Violations: 1HBA (Lipinski): 12HBD (Lipinski): 5#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.72CX Basic pKa: 7.45CX LogP: 2.57CX LogD: 2.12
Aromatic Rings: 3Heavy Atoms: 43QED Weighted: 0.13Np Likeness Score: -1.40

References

1. Jin L, Jiang XM, Du P, Xu J, Gong GQ, Wang QJ, Xu YG..  (2011)  Synthesis and Na+/H+ exchanger inhibitory activity of benzoylguanidine derivatives.,  46  (9): [PMID:21724305] [10.1016/j.ejmech.2011.06.011]

Source