2-(4-(4-fluorophenyl)-1-methyl-1H-pyrazolo[3,4-b]pyridin-6-yl)-N-(3,4,5-trimethoxyphenyl)hydrazine-1-carboxamide

ID: ALA5169751

Chembl Id: CHEMBL5169751

PubChem CID: 168270284

Max Phase: Preclinical

Molecular Formula: C23H23FN6O4

Molecular Weight: 466.47

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)NNc2cc(-c3ccc(F)cc3)c3cnn(C)c3n2)cc(OC)c1OC

Standard InChI:  InChI=1S/C23H23FN6O4/c1-30-22-17(12-25-30)16(13-5-7-14(24)8-6-13)11-20(27-22)28-29-23(31)26-15-9-18(32-2)21(34-4)19(10-15)33-3/h5-12H,1-4H3,(H,27,28)(H2,26,29,31)

Standard InChI Key:  UQDLCOPLFWMUFG-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5169751

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Associated Targets(Human)

S1PR2 Tchem Sphingosine 1-phosphate receptor Edg-5 (1593 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SW620/5-FU (115 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: 466.47Molecular Weight (Monoisotopic): 466.1765AlogP: 3.95#Rotatable Bonds: 7
Polar Surface Area: 111.56Molecular Species: NEUTRALHBA: 8HBD: 3
#RO5 Violations: HBA (Lipinski): 10HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 12.57CX Basic pKa: 1.38CX LogP: 3.49CX LogD: 3.49
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.35Np Likeness Score: -1.50

References

1. Luo D, Guo Z, Zhao X, Wu L, Liu X, Zhang Y, Zhang Y, Deng Z, Qu X, Cui S, Wan S..  (2022)  Novel 5-fluorouracil sensitizers for colorectal cancer therapy: Design and synthesis of S1P receptor 2 (S1PR2) antagonists.,  227  [PMID:34688013] [10.1016/j.ejmech.2021.113923]

Source