N-(4-((4-((4,5-Dimethyl-1H-pyrazol-3-yl)amino)-6-(piperidin-1-yl)-1,3,5-triazin-2-yl)amino)phenyl)-cyclopropanecarboxamide

ID: ALA4077374

Chembl Id: CHEMBL4077374

PubChem CID: 137650956

Max Phase: Preclinical

Molecular Formula: C23H29N9O

Molecular Weight: 447.55

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1[nH]nc(Nc2nc(Nc3ccc(NC(=O)C4CC4)cc3)nc(N3CCCCC3)n2)c1C

Standard InChI:  InChI=1S/C23H29N9O/c1-14-15(2)30-31-19(14)26-22-27-21(28-23(29-22)32-12-4-3-5-13-32)25-18-10-8-17(9-11-18)24-20(33)16-6-7-16/h8-11,16H,3-7,12-13H2,1-2H3,(H,24,33)(H3,25,26,27,28,29,30,31)

Standard InChI Key:  GZZIRVOLQBYXQE-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4077374

    ---

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: 447.55Molecular Weight (Monoisotopic): 447.2495AlogP: 4.04#Rotatable Bonds: 7
Polar Surface Area: 123.75Molecular Species: NEUTRALHBA: 8HBD: 4
#RO5 Violations: HBA (Lipinski): 10HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 9.05CX Basic pKa: 5.27CX LogP: 5.36CX LogD: 5.35
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.43Np Likeness Score: -1.63

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