ID: ALA5278986

Max Phase: Preclinical

Molecular Formula: C24H25FN6O4S

Molecular Weight: 512.57

Associated Items:

Representations

Canonical SMILES:  Cc1cnc(NC(=O)N[C@@H]2CCCN(c3ccc(-c4ccccc4NS(C)(=O)=O)cc3F)C2=O)cn1

Standard InChI:  InChI=1S/C24H25FN6O4S/c1-15-13-27-22(14-26-15)29-24(33)28-20-8-5-11-31(23(20)32)21-10-9-16(12-18(21)25)17-6-3-4-7-19(17)30-36(2,34)35/h3-4,6-7,9-10,12-14,20,30H,5,8,11H2,1-2H3,(H2,27,28,29,33)/t20-/m1/s1

Standard InChI Key:  LPEZWOPFRXAYNB-HXUWFJFHSA-N

Associated Targets(Human)

Lipoxin A4 receptor 3472 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Formyl peptide receptor 1 1372 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: 512.57Molecular Weight (Monoisotopic): 512.1642AlogP: 3.28#Rotatable Bonds: 6
Polar Surface Area: 133.39Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.09CX Basic pKa: 0.58CX LogP: 0.95CX LogD: 0.94
Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.46Np Likeness Score: -1.68

References

1. Maciuszek M, Cacace A, Brennan E, Godson C, Chapman TM..  (2021)  Recent advances in the design and development of formyl peptide receptor 2 (FPR2/ALX) agonists as pro-resolving agents with diverse therapeutic potential.,  213  [PMID:33486199] [10.1016/j.ejmech.2021.113167]

Source