ID: ALA4090723

Max Phase: Preclinical

Molecular Formula: C22H26N8O2

Molecular Weight: 434.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(Nc2cc(N3CCOCC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1

Standard InChI:  InChI=1S/C22H26N8O2/c1-14-12-19(29-28-14)25-18-13-20(30-8-10-32-11-9-30)27-22(26-18)24-17-6-4-16(5-7-17)23-21(31)15-2-3-15/h4-7,12-13,15H,2-3,8-11H2,1H3,(H,23,31)(H3,24,25,26,27,28,29)

Standard InChI Key:  KDCYOEAWXNGQEB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 434.50

Molecular Weight (Monoisotopic): 434.2179

AlogP: 3.18

#Rotatable Bonds: 7

Polar Surface Area: 120.09

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.04

CX Basic pKa: 4.49

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -2.02

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]

2. Shi K, Zhang J, Zhou E, Wang J, Wang Y..  (2022)  Small-Molecule Receptor-Interacting Protein 1 (RIP1) Inhibitors as Therapeutic Agents for Multifaceted Diseases: Current Medicinal Chemistry Insights and Emerging Opportunities.,  65  (22.0): [PMID:36346971] [10.1021/acs.jmedchem.2c01518]

Source

Source(1):

• Scientific Literature