1-Methyl-3-(4-((N-phenylpentanamido)methyl)phenyl)-1H-pyrazole-4-carboxylic Acid

ID: ALA4779966

Chembl Id: CHEMBL4779966

PubChem CID: 162662414

Max Phase: Preclinical

Molecular Formula: C23H25N3O3

Molecular Weight: 391.47

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCC(=O)N(Cc1ccc(-c2nn(C)cc2C(=O)O)cc1)c1ccccc1

Standard InChI:  InChI=1S/C23H25N3O3/c1-3-4-10-21(27)26(19-8-6-5-7-9-19)15-17-11-13-18(14-12-17)22-20(23(28)29)16-25(2)24-22/h5-9,11-14,16H,3-4,10,15H2,1-2H3,(H,28,29)

Standard InChI Key:  HITWHCCSQFVWKP-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4779966

    ---

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

Calculated Properties

Molecular Weight: 391.47Molecular Weight (Monoisotopic): 391.1896AlogP: 4.51#Rotatable Bonds: 8
Polar Surface Area: 75.43Molecular Species: ACIDHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 3.38CX Basic pKa: 1.14CX LogP: 4.51CX LogD: 1.10
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.61Np Likeness Score: -1.52

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