3-(5-(4-(benzyloxy)-3-methoxyphenyl)-1-(4-(4-bromophenyl)thiazol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl)-2H-chromen-2-one

ID: ALA4128371

Chembl Id: CHEMBL4128371

PubChem CID: 145961537

Max Phase: Preclinical

Molecular Formula: C35H26BrN3O4S

Molecular Weight: 664.58

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(C2CC(c3cc4ccccc4oc3=O)=NN2c2nc(-c3ccc(Br)cc3)cs2)ccc1OCc1ccccc1

Standard InChI:  InChI=1S/C35H26BrN3O4S/c1-41-33-18-24(13-16-32(33)42-20-22-7-3-2-4-8-22)30-19-28(27-17-25-9-5-6-10-31(25)43-34(27)40)38-39(30)35-37-29(21-44-35)23-11-14-26(36)15-12-23/h2-18,21,30H,19-20H2,1H3

Standard InChI Key:  CGHHYRNJZZWBPN-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4128371

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Associated Targets(non-human)

PPO2 Tyrosinase (3884 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 664.58Molecular Weight (Monoisotopic): 663.0827AlogP: 8.62#Rotatable Bonds: 8
Polar Surface Area: 77.16Molecular Species: NEUTRALHBA: 8HBD:
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 2.74CX LogP: 9.14CX LogD: 9.14
Aromatic Rings: 6Heavy Atoms: 44QED Weighted: 0.15Np Likeness Score: -0.98

References

1. Ibrar A, Shehzadi SA, Saeed F, Khan I..  (2018)  Developing hybrid molecule therapeutics for diverse enzyme inhibitory action: Active role of coumarin-based structural leads in drug discovery.,  26  (13): [PMID:30017112] [10.1016/j.bmc.2018.05.042]
2. Silva VLM, Elguero J, Silva AMS..  (2018)  Current progress on antioxidants incorporating the pyrazole core.,  156  [PMID:30015075] [10.1016/j.ejmech.2018.07.007]
3. Li J, Feng L, Liu L, Wang F, Ouyang L, Zhang L, Hu X, Wang G..  (2021)  Recent advances in the design and discovery of synthetic tyrosinase inhibitors.,  224  [PMID:34365131] [10.1016/j.ejmech.2021.113744]

Source