ID: ALA2237187

Max Phase: Preclinical

Molecular Formula: C23H28N2O7

Molecular Weight: 444.48

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(OCC(=O)N2CCOCC2)c1

Standard InChI:  InChI=1S/C23H28N2O7/c1-14-19(22(27)29-3)21(20(15(2)24-14)23(28)30-4)16-6-5-7-17(12-16)32-13-18(26)25-8-10-31-11-9-25/h5-7,12,21,24H,8-11,13H2,1-4H3

Standard InChI Key:  IKPYXJXNSBBTRD-UHFFFAOYSA-N

Associated Targets(non-human)

Voltage-gated L-type calcium channel 1164 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

Properties

Molecular Weight: 444.48Molecular Weight (Monoisotopic): 444.1897AlogP: 1.50#Rotatable Bonds: 6
Polar Surface Area: 103.40Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 0.62CX LogD: 0.62
Aromatic Rings: 1Heavy Atoms: 32QED Weighted: 0.66Np Likeness Score: -1.07

References

1. Bansal R, Jain P, Calle C, Carron R, Pemberton K, Harvey AL.  (2012)  Synthesis of a New Series of 4-Aryl-1,4-Dihydropyridines with Calcium Channel Blocking and Vasodilatory Activity,  21  (6): [10.1007/s00044-011-9600-x]

Source