4-((4-(4-acetylpiperazin-1-yl)-6-(quinolin-8-yloxy)-1,3,5-triazin-2-yl)amino)-2-(trifluoromethyl)benzonitrile

ID: ALA5266159

Chembl Id: CHEMBL5266159

Max Phase: Preclinical

Molecular Formula: C26H21F3N8O2

Molecular Weight: 534.50

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3cccc4cccnc34)n2)CC1

Standard InChI:  InChI=1S/C26H21F3N8O2/c1-16(38)36-10-12-37(13-11-36)24-33-23(32-19-8-7-18(15-30)20(14-19)26(27,28)29)34-25(35-24)39-21-6-2-4-17-5-3-9-31-22(17)21/h2-9,14H,10-13H2,1H3,(H,32,33,34,35)

Standard InChI Key:  GGSLETZLAPAXRK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266159

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 534.50

Molecular Weight (Monoisotopic): 534.1740

AlogP: 4.51

#Rotatable Bonds: 5

Polar Surface Area: 120.16

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.05

CX Basic pKa: 3.57

CX LogP: 4.91

CX LogD: 4.90

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.39

Np Likeness Score: -1.87

References

1. Joaquim AR, Gionbelli MP, Gosmann G, Fuentefria AM, Lopes MS, Fernandes de Andrade S..  (2021)  Novel Antimicrobial 8-Hydroxyquinoline-Based Agents: Current Development, Structure-Activity Relationships, and Perspectives.,  64  (22.0): [PMID:34779640] [10.1021/acs.jmedchem.1c01318]

Source

Source(1):

• Scientific Literature