(S)-1-(4-chlorophenyl)-3-(1-(2-(2-hydroxyethyl)-2H-tetrazol-5-yl)-2-(4-methoxyphenyl)ethyl)urea

ID: ALA5287715

Max Phase: Preclinical

Molecular Formula: C19H21ClN6O3

Molecular Weight: 416.87

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1ccc(C[C@H](NC(=O)Nc2ccc(Cl)cc2)c2nnn(CCO)n2)cc1

Standard InChI:  InChI=1S/C19H21ClN6O3/c1-29-16-8-2-13(3-9-16)12-17(18-23-25-26(24-18)10-11-27)22-19(28)21-15-6-4-14(20)5-7-15/h2-9,17,27H,10-12H2,1H3,(H2,21,22,28)/t17-/m0/s1

Standard InChI Key:  WJVJSESHBIFOGC-KRWDZBQOSA-N

Molfile:  

 
     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.8480   -1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335   -1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335   -0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551   -0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551   -1.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665   -0.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    0.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221   -1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -0.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    0.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1212    0.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -0.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319    1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3535    1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642    1.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -1.9584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -0.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236   -1.9584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8419   -1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -1.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2665   -0.3158    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  1  6  2  0
  6  5  1  0
  5  7  1  0
  7  8  1  0
  9  2  1  0
 10  9  1  0
 10 11  1  6
 12 11  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 19 10  1  0
 20 19  1  0
 20 21  2  0
 22 20  1  0
 23 22  1  0
 24 23  1  0
 25 24  2  0
 26 25  1  0
 27 26  2  0
 23 28  2  0
 28 27  1  0
 26 29  1  0
M  END

Alternative Forms

  1. Parent:

    ALA5287715

    ---

Associated Targets(Human)

FPR2 Tchem Lipoxin A4 receptor (3472 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 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

Calculated Properties

Molecular Weight: 416.87Molecular Weight (Monoisotopic): 416.1364AlogP: 2.43#Rotatable Bonds: 8
Polar Surface Area: 114.19Molecular Species: NEUTRALHBA: 7HBD: 3
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 13.47CX Basic pKa: CX LogP: 3.18CX LogD: 3.18
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.52Np Likeness Score: -1.58

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