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

ID: ALA4076918

Chembl Id: CHEMBL4076918

PubChem CID: 137650726

Max Phase: Preclinical

Molecular Formula: C22H28N10O

Molecular Weight: 448.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2nc(Nc3ccc(NC(=O)C4CC4)cc3)nc(N3CCN(C)CC3)n2)n[nH]1

Standard InChI:  InChI=1S/C22H28N10O/c1-14-13-18(30-29-14)25-21-26-20(27-22(28-21)32-11-9-31(2)10-12-32)24-17-7-5-16(6-8-17)23-19(33)15-3-4-15/h5-8,13,15H,3-4,9-12H2,1-2H3,(H,23,33)(H3,24,25,26,27,28,29,30)

Standard InChI Key:  DQEFDSYVRUPKNF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4076918

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 448.54

Molecular Weight (Monoisotopic): 448.2448

AlogP: 2.49

#Rotatable Bonds: 7

Polar Surface Area: 126.99

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.73

CX Basic pKa: 7.07

CX LogP: 3.84

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.75

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

Source(1):

• Scientific Literature