ID: ALA4759668

Max Phase: Preclinical

Molecular Formula: C24H25NO4S

Molecular Weight: 423.53

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CCCCS(=O)(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1

Standard InChI:  InChI=1S/C24H25NO4S/c1-2-3-17-30(28,29)25(21-9-5-4-6-10-21)18-19-13-15-20(16-14-19)22-11-7-8-12-23(22)24(26)27/h4-16H,2-3,17-18H2,1H3,(H,26,27)

Standard InChI Key:  FNIAEMZFSREHLM-UHFFFAOYSA-N

Associated Targets(Human)

LTB4R2 Tchem Leukotriene B4 receptor 2 (146 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LTB4R Tchem Leukotriene B4 receptor 1 (1083 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

Properties

Molecular Weight: 423.53Molecular Weight (Monoisotopic): 423.1504AlogP: 5.19#Rotatable Bonds: 9
Polar Surface Area: 74.68Molecular Species: ACIDHBA: 3HBD: 1
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.68CX Basic pKa: CX LogP: 5.08CX LogD: 1.76
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.51Np Likeness Score: -0.93

References

1. Hernandez-Olmos V,Heering J,Planz V,Liu T,Kaps A,Rajkumar R,Gramzow M,Kaiser A,Schubert-Zsilavecz M,Parnham MJ,Windbergs M,Steinhilber D,Proschak E.  (2020)  First Structure-Activity Relationship Study of Potent BLT2 Agonists as Potential Wound-Healing Promoters.,  63  (20): [PMID:32946232] [10.1021/acs.jmedchem.0c00588]

Source