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

ID: ALA5275217

Chembl Id: CHEMBL5275217

Max Phase: Preclinical

Molecular Formula: C33H32N8O4

Molecular Weight: 604.67

Names and Identifiers

Canonical SMILES:  COc1ccc(CN2CCN(c3nc(Nc4ccc(C#N)cc4)nc(Oc4cccc5cccnc45)n3)CC2)c(OC)c1OC

Standard InChI:  InChI=1S/C33H32N8O4/c1-42-27-14-11-24(29(43-2)30(27)44-3)21-40-16-18-41(19-17-40)32-37-31(36-25-12-9-22(20-34)10-13-25)38-33(39-32)45-26-8-4-6-23-7-5-15-35-28(23)26/h4-15H,16-19,21H2,1-3H3,(H,36,37,38,39)

Standard InChI Key:  WMWMFNJWYPETGM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275217

   ---

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: 604.67

Molecular Weight (Monoisotopic): 604.2547

AlogP: 5.18

#Rotatable Bonds: 10

Polar Surface Area: 130.78

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.37

CX Basic pKa: 6.18

CX LogP: 6.05

CX LogD: 6.03

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.23

Np Likeness Score: -1.44

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