N-carbamimidoyl-3-(4-ethylbenzamido)-4-(3-(4-(2,3,4-trimethoxybenzyl)piperazin-1-yl)propoxy)benzamide

ID: ALA1829130

PubChem CID: 54770226

Max Phase: Preclinical

Molecular Formula: C34H44N6O6

Molecular Weight: 632.76

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCc1ccc(C(=O)Nc2cc(C(=O)NC(=N)N)ccc2OCCCN2CCN(Cc3ccc(OC)c(OC)c3OC)CC2)cc1

Standard InChI:  InChI=1S/C34H44N6O6/c1-5-23-7-9-24(10-8-23)32(41)37-27-21-25(33(42)38-34(35)36)11-13-28(27)46-20-6-15-39-16-18-40(19-17-39)22-26-12-14-29(43-2)31(45-4)30(26)44-3/h7-14,21H,5-6,15-20,22H2,1-4H3,(H,37,41)(H4,35,36,38,42)

Standard InChI Key:  PEDLWHVYCCZYHA-UHFFFAOYSA-N

Molfile:  

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M  END

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: 632.76Molecular Weight (Monoisotopic): 632.3322AlogP: 3.74#Rotatable Bonds: 14
Polar Surface Area: 151.47Molecular Species: NEUTRALHBA: 9HBD: 4
#RO5 Violations: 1HBA (Lipinski): 12HBD (Lipinski): 5#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.73CX Basic pKa: 7.45CX LogP: 3.62CX LogD: 3.20
Aromatic Rings: 3Heavy Atoms: 46QED Weighted: 0.12Np Likeness Score: -1.07

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