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US9206198, 7

ID: ALA3913475

Chembl Id: CHEMBL3913475

Cas Number: 1548286-45-8

PubChem CID: 72950074

Max Phase: Preclinical

Molecular Formula: C24H28N2O6

Molecular Weight: 440.50

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1=C(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O

Standard InChI:  InChI=1S/C24H28N2O6/c1-14-16(3-4-17-18(14)12-31-22(17)29)20(27)11-25-8-5-24(6-9-25)7-10-26(23(24)30)19-13-32-21(28)15(19)2/h3-4,20,27H,5-13H2,1-2H3/t20-/m0/s1

Standard InChI Key:  KDAIMYGCILCZSH-FQEVSTJZSA-N

Associated Targets(Human)

KCNJ1 Tchem ATP-sensitive inward rectifier potassium channel 1 (862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNJ10 Tbio ATP-sensitive inward rectifier potassium channel 10 (10 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNJ13 Tchem Inward rectifier potassium channel 13 (9 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Kcnj1 ATP-sensitive inward rectifier potassium channel 1 (313 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 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

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MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

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Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 440.50Molecular Weight (Monoisotopic): 440.1947AlogP: 1.84#Rotatable Bonds: 4
Polar Surface Area: 96.38Molecular Species: BASEHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.35CX Basic pKa: 8.62CX LogP: 1.40CX LogD: 0.16
Aromatic Rings: 1Heavy Atoms: 32QED Weighted: 0.71Np Likeness Score: 0.20

References

1.  (2015)  Inhibitors of the renal outer medullary potassium channel, 
2. Jiang J, Ding FX, Zhou X, Bateman TJ, Dong S, Gu X, Keh deJesus R, Pio B, Tang H, Chobanian HR, Levorse D, Hu M, Thomas-Fowlkes B, Margulis M, Koehler M, Weinglass A, Gibson J, Houle K, Yudkovitz J, Hampton C, Pai LY, Samuel K, Cutarelli T, Sullivan K, Parmee ER, Davies I, Pasternak A..  (2021)  Discovery of MK-8153, a Potent and Selective ROMK Inhibitor and Novel Diuretic/Natriuretic.,  64  (11.0): [PMID:34038119] [10.1021/acs.jmedchem.1c00406]