1-(2-(2-(4-(sec-butyl)phenoxy)ethoxy)-5-chlorophenyl)-N-(4H-1,2,4-triazol-4-yl)methanimine

ID: ALA4547348

Chembl Id: CHEMBL4547348

PubChem CID: 155553350

Max Phase: Preclinical

Molecular Formula: C21H25ClN4O2

Molecular Weight: 400.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(C)c1ccc(OCCOc2ccc(Cl)cc2CNn2cnnc2)cc1

Standard InChI:  InChI=1S/C21H25ClN4O2/c1-3-16(2)17-4-7-20(8-5-17)27-10-11-28-21-9-6-19(22)12-18(21)13-25-26-14-23-24-15-26/h4-9,12,14-16,25H,3,10-11,13H2,1-2H3

Standard InChI Key:  PFWDYBKULZAMIR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4547348

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 400.91

Molecular Weight (Monoisotopic): 400.1666

AlogP: 4.65

#Rotatable Bonds: 10

Polar Surface Area: 61.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.58

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -1.28

References

1. Hossain MA, Sattenapally N, Parikh HI, Li W, Rumbaugh KP, German NA..  (2020)  Design, synthesis, and evaluation of compounds capable of reducing Pseudomonas aeruginosa virulence.,  185  [PMID:31706639] [10.1016/j.ejmech.2019.111800]

Source

Source(1):

• Scientific Literature