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

ID: ALA5277352

Chembl Id: CHEMBL5277352

Max Phase: Preclinical

Molecular Formula: C30H21Cl2F3N8O

Molecular Weight: 637.45

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(Nc2nc(Oc3cccc4cccnc34)nc(N3CCN(c4cccc(Cl)c4Cl)CC3)n2)cc1C(F)(F)F

Standard InChI:  InChI=1S/C30H21Cl2F3N8O/c31-22-6-2-7-23(25(22)32)42-12-14-43(15-13-42)28-39-27(38-20-10-9-19(17-36)21(16-20)30(33,34)35)40-29(41-28)44-24-8-1-4-18-5-3-11-37-26(18)24/h1-11,16H,12-15H2,(H,38,39,40,41)

Standard InChI Key:  GPYZVUPQOVTQGZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5277352

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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: 637.45

Molecular Weight (Monoisotopic): 636.1167

AlogP: 7.48

#Rotatable Bonds: 6

Polar Surface Area: 103.09

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.05

CX Basic pKa: 3.57

CX LogP: 8.78

CX LogD: 8.78

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.20

Np Likeness Score: -1.78

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