ID: ALA4102307

Max Phase: Preclinical

Molecular Formula: C26H35N9O

Molecular Weight: 489.63

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)n2)n[nH]1

Standard InChI:  InChI=1S/C26H35N9O/c1-18-16-23(33-32-18)29-22-17-24(35-14-12-34(2)13-15-35)31-26(30-22)28-21-10-8-20(9-11-21)27-25(36)19-6-4-3-5-7-19/h8-11,16-17,19H,3-7,12-15H2,1-2H3,(H,27,36)(H3,28,29,30,31,32,33)

Standard InChI Key:  AXUMKHPDHMYHHU-UHFFFAOYSA-N

Associated Targets(non-human)

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

Properties

Molecular Weight: 489.63Molecular Weight (Monoisotopic): 489.2965AlogP: 4.27#Rotatable Bonds: 7
Polar Surface Area: 114.10Molecular Species: NEUTRALHBA: 8HBD: 4
#RO5 Violations: 0HBA (Lipinski): 10HBD (Lipinski): 4#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.05CX Basic pKa: 7.35CX LogP: 5.20CX LogD: 4.93
Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.39Np Likeness Score: -1.76

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