N-(4-((4-((5-Methyl-1H-pyrazol-3-yl)amino)-6-morpholino-1,3,5-triazin-2-yl)amino)phenyl)cyclohexanecarboxamide

ID: ALA4102896

Chembl Id: CHEMBL4102896

PubChem CID: 137657439

Max Phase: Preclinical

Molecular Formula: C24H31N9O2

Molecular Weight: 477.57

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCOCC3)n2)n[nH]1

Standard InChI:  InChI=1S/C24H31N9O2/c1-16-15-20(32-31-16)27-23-28-22(29-24(30-23)33-11-13-35-14-12-33)26-19-9-7-18(8-10-19)25-21(34)17-5-3-2-4-6-17/h7-10,15,17H,2-6,11-14H2,1H3,(H,25,34)(H3,26,27,28,29,30,31,32)

Standard InChI Key:  ZIGRGEVHJNOAPW-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4102896

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Associated Targets(non-human)

Ripk1 Receptor-interacting serine/threonine-protein kinase 1 (192 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: 477.57Molecular Weight (Monoisotopic): 477.2601AlogP: 3.75#Rotatable Bonds: 7
Polar Surface Area: 132.98Molecular Species: NEUTRALHBA: 9HBD: 4
#RO5 Violations: HBA (Lipinski): 11HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.73CX Basic pKa: 5.23CX LogP: 5.11CX LogD: 5.11
Aromatic Rings: 3Heavy Atoms: 35QED Weighted: 0.40Np Likeness Score: -1.73

References

1. Hofmans S, Devisscher L, Martens S, Van Rompaey D, Goossens K, Divert T, Nerinckx W, Takahashi N, De Winter H, Van Der Veken P, Goossens V, Vandenabeele P, Augustyns K..  (2018)  Tozasertib Analogues as Inhibitors of Necroptotic Cell Death.,  61  (5): [PMID:29437386] [10.1021/acs.jmedchem.7b01449]

Source