1-(2,3-dihydro-6-methoxychromen-4-ylideneamino)-3-(3-(4-methylpiperazin-1-yl)propyl)imidazolidine-2,4-dione

ID: ALA488372

Chembl Id: CHEMBL488372

Max Phase: Preclinical

Molecular Formula: C21H29N5O4

Molecular Weight: 415.49

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2

Standard InChI:  InChI=1S/C21H29N5O4/c1-23-9-11-24(12-10-23)7-3-8-25-20(27)15-26(21(25)28)22-18-6-13-30-19-5-4-16(29-2)14-17(18)19/h4-5,14H,3,6-13,15H2,1-2H3/b22-18+

Standard InChI Key:  VVFOXBMFGUEEGE-RELWKKBWSA-N

Alternative Forms

  1. Parent:

    ALA488372

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Associated Targets(non-human)

KCNQ1 Voltage-gated potassium channel subunit Kv7.1 (54 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNH2 Potassium voltage-gated channel subfamily H member 2 (24 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: 415.49Molecular Weight (Monoisotopic): 415.2220AlogP: 1.08#Rotatable Bonds: 6
Polar Surface Area: 77.92Molecular Species: NEUTRALHBA: 7HBD:
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: 11.95CX Basic pKa: 7.98CX LogP: 0.31CX LogD: -0.37
Aromatic Rings: 1Heavy Atoms: 30QED Weighted: 0.65Np Likeness Score: -0.89

References

1. Du L, Li M, Yang Q, Tang Y, You Q, Xia L..  (2009)  Molecular hybridization, synthesis, and biological evaluation of novel chroman I(Kr) and I(Ks) dual blockers.,  19  (5): [PMID:19185489] [10.1016/j.bmcl.2009.01.022]

Source