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

ID: ALA5182577

Chembl Id: CHEMBL5182577

PubChem CID: 168278782

Max Phase: Preclinical

Molecular Formula: C21H18FN7O

Molecular Weight: 403.42

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1ncc2c(-c3ccc(F)cc3)cc(NNC(=O)N/C=C/c3cccnc3)nc21

Standard InChI:  InChI=1S/C21H18FN7O/c1-29-20-18(13-25-29)17(15-4-6-16(22)7-5-15)11-19(26-20)27-28-21(30)24-10-8-14-3-2-9-23-12-14/h2-13H,1H3,(H,26,27)(H2,24,28,30)/b10-8+

Standard InChI Key:  ODBWGEAJPWHIMO-CSKARUKUSA-N

Alternative Forms

  1. Parent:

    ALA5182577

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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: 403.42Molecular Weight (Monoisotopic): 403.1557AlogP: 3.47#Rotatable Bonds: 5
Polar Surface Area: 96.76Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 12.11CX Basic pKa: 4.82CX LogP: 2.83CX LogD: 2.83
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.44Np Likeness Score: -1.40

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