Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

Diethyl (1RS,3aSR,6aSR)-5-Cyclohexyl-4,6-dioxo-1-phenyl-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrrole-1-phosphonate

ID: ALA4535472

Chembl Id: CHEMBL4535472

PubChem CID: 155547631

Max Phase: Preclinical

Molecular Formula: C22H29N2O5P

Molecular Weight: 432.46

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(C3CCCCC3)C(=O)C21

Standard InChI:  InChI=1S/C22H29N2O5P/c1-3-28-30(27,29-4-2)22(16-11-7-5-8-12-16)19-18(15-23-22)20(25)24(21(19)26)17-13-9-6-10-14-17/h5,7-8,11-12,15,17-19H,3-4,6,9-10,13-14H2,1-2H3

Standard InChI Key:  DMVFXOFRGGGXKJ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4535472

    ---

Associated Targets(Human)

NISCH Tclin Nischarin (304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 432.46Molecular Weight (Monoisotopic): 432.1814AlogP: 4.12#Rotatable Bonds: 7
Polar Surface Area: 85.27Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: 11.21CX Basic pKa: 1.24CX LogP: 3.52CX LogD: 3.52
Aromatic Rings: 1Heavy Atoms: 30QED Weighted: 0.48Np Likeness Score: -0.02

References

1. Abás S, Rodríguez-Arévalo S, Bagán A, Griñán-Ferré C, Vasilopoulou F, Brocos-Mosquera I, Muguruza C, Pérez B, Molins E, Luque FJ, Pérez-Lozano P, de Jonghe S, Daelemans D, Naesens L, Brea J, Loza MI, Hernández-Hernández E, García-Sevilla JA, García-Fuster MJ, Radan M, Djikic T, Nikolic K, Pallàs M, Callado LF, Escolano C..  (2020)  Bicyclic α-Iminophosphonates as High Affinity Imidazoline I2 Receptor Ligands for Alzheimer's Disease.,  63  (7): [PMID:32150414] [10.1021/acs.jmedchem.9b02080]

Source