1-(2-(4-((4aS,8aR)-4-(3,4-Bis(difluoromethoxy)phenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2(1H)-yl)piperidin-1-yl)-2-oxoethyl)-4,4-dimethylpiperidine-2,6-dione

ID: ALA4475932

Chembl Id: CHEMBL4475932

PubChem CID: 155538006

Max Phase: Preclinical

Molecular Formula: C30H36F4N4O6

Molecular Weight: 624.63

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1(C)CC(=O)N(CC(=O)N2CCC(N3N=C(c4ccc(OC(F)F)c(OC(F)F)c4)[C@H]4CCCC[C@H]4C3=O)CC2)C(=O)C1

Standard InChI:  InChI=1S/C30H36F4N4O6/c1-30(2)14-23(39)37(24(40)15-30)16-25(41)36-11-9-18(10-12-36)38-27(42)20-6-4-3-5-19(20)26(35-38)17-7-8-21(43-28(31)32)22(13-17)44-29(33)34/h7-8,13,18-20,28-29H,3-6,9-12,14-16H2,1-2H3/t19-,20+/m0/s1

Standard InChI Key:  LVRQWYMGIGDWKW-VQTJNVASSA-N

Alternative Forms

  1. Parent:

    ALA4475932

    ---

Associated Targets(non-human)

Trypanosoma brucei (78846 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDEB1 Class 1 phosphodiesterase PDEB1 (291 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

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: 624.63Molecular Weight (Monoisotopic): 624.2571AlogP: 4.41#Rotatable Bonds: 8
Polar Surface Area: 108.82Molecular Species: NEUTRALHBA: 7HBD:
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 0.41CX LogP: 3.49CX LogD: 3.49
Aromatic Rings: 1Heavy Atoms: 44QED Weighted: 0.31Np Likeness Score: -0.94

References

1. Salado IG, Singh AK, Moreno-Cinos C, Sakaine G, Siderius M, Van der Veken P, Matheeussen A, van der Meer T, Sadek P, Gul S, Maes L, Sterk GJ, Leurs R, Brown D, Augustyns K..  (2020)  Lead Optimization of Phthalazinone Phosphodiesterase Inhibitors as Novel Antitrypanosomal Compounds.,  63  (7): [PMID:32196340] [10.1021/acs.jmedchem.9b00985]

Source