ID: ALA3326084

Max Phase: Preclinical

Molecular Formula: C19H28N2O3

Molecular Weight: 332.44

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1ccc(/C=N/N2CC(C)OC(C)C2)cc1OC1CCCC1

Standard InChI:  InChI=1S/C19H28N2O3/c1-14-12-21(13-15(2)23-14)20-11-16-8-9-18(22-3)19(10-16)24-17-6-4-5-7-17/h8-11,14-15,17H,4-7,12-13H2,1-3H3/b20-11+

Standard InChI Key:  NDQMTNKRDQKQQZ-RGVLZGJSSA-N

Associated Targets(Human)

Phosphodiesterase 4D 3546 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Phosphodiesterase 4A 1943 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Phosphodiesterase 4B 2748 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Phosphodiesterase 4C 258 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: 332.44Molecular Weight (Monoisotopic): 332.2100AlogP: 3.46#Rotatable Bonds: 5
Polar Surface Area: 43.29Molecular Species: NEUTRALHBA: 5HBD: 0
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 3.68CX LogP: 3.22CX LogD: 3.22
Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.77Np Likeness Score: -0.42

References

1. Brullo C, Massa M, Rocca M, Rotolo C, Guariento S, Rivera D, Ricciarelli R, Fedele E, Fossa P, Bruno O..  (2014)  Synthesis, biological evaluation, and molecular modeling of new 3-(cyclopentyloxy)-4-methoxybenzaldehyde O-(2-(2,6-dimethylmorpholino)-2-oxoethyl) Oxime (GEBR-7b) related phosphodiesterase 4D (PDE4D) inhibitors.,  57  (16): [PMID:25126889] [10.1021/jm500855w]

Source