ID: ALA5280677

Max Phase: Preclinical

Molecular Formula: C24H32Cl2N4O2

Molecular Weight: 479.45

Associated Items:

Representations

Canonical SMILES:  O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)N1C=CN(C2CCCCC2)C(=O)C1

Standard InChI:  InChI=1S/C24H32Cl2N4O2/c25-20-8-4-9-21(24(20)26)28-14-12-27(13-15-28)11-5-10-22(31)29-16-17-30(23(32)18-29)19-6-2-1-3-7-19/h4,8-9,16-17,19H,1-3,5-7,10-15,18H2

Standard InChI Key:  NMXGNEXAVXBXLG-UHFFFAOYSA-N

Associated Targets(Human)

Dopamine D2 receptor 23596 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Dopamine D3 receptor 14368 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Dopamine D4 receptor 7907 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 479.45Molecular Weight (Monoisotopic): 478.1902AlogP: 4.37#Rotatable Bonds: 6
Polar Surface Area: 47.10Molecular Species: NEUTRALHBA: 4HBD: 0
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 7.30CX LogP: 3.60CX LogD: 3.35
Aromatic Rings: 1Heavy Atoms: 32QED Weighted: 0.61Np Likeness Score: -1.00

References

1. Mallo-Abreu A, Reyes-Resina I, Azuaje J, Franco R, García-Rey A, Majellaro M, Miranda-Pastoriza D, García-Mera X, Jespers W, Gutiérrez-de-Terán H, Navarro G, Sotelo E..  (2021)  Potent and Subtype-Selective Dopamine D2 Receptor Biased Partial Agonists Discovered via an Ugi-Based Approach.,  64  (12.0): [PMID:34110150] [10.1021/acs.jmedchem.1c00704]

Source