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SID24393372

ID: ALA1332972

Chembl Id: CHEMBL1332972

PubChem CID: 16015637

Max Phase: Preclinical

Molecular Formula: C19H28N2O3

Molecular Weight: 332.44

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccccc1C(=O)NCC1(N2CCOCC2)CCCCC1

Standard InChI:  InChI=1S/C19H28N2O3/c1-23-17-8-4-3-7-16(17)18(22)20-15-19(9-5-2-6-10-19)21-11-13-24-14-12-21/h3-4,7-8H,2,5-6,9-15H2,1H3,(H,20,22)

Standard InChI Key:  WZYQORXWYLNCGU-UHFFFAOYSA-N

Associated Targets(Human)

HCN1 Tclin Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (36 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCN4 Tclin Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (92 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 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

Calculated Properties

Molecular Weight: 332.44Molecular Weight (Monoisotopic): 332.2100AlogP: 2.46#Rotatable Bonds: 5
Polar Surface Area: 50.80Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.18CX LogP: 2.41CX LogD: 2.21
Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.90Np Likeness Score: -1.25

References

1. PubChem BioAssay data set, 
2. McClure KJ, Maher M, Wu N, Chaplan SR, Eckert WA, Lee DH, Wickenden AD, Hermann M, Allison B, Hawryluk N, Breitenbucher JG, Grice CA..  (2011)  Discovery of a novel series of selective HCN1 blockers.,  21  (18): [PMID:21824780] [10.1016/j.bmcl.2011.07.051]