(1-(3-((4-(4-chlorophenoxy)benzyl)amino)propyl)-1H-1,2,3-triazol-4-yl)(morpholino)methanone

ID: ALA4440009

Chembl Id: CHEMBL4440009

PubChem CID: 155514097

Max Phase: Preclinical

Molecular Formula: C23H26ClN5O3

Molecular Weight: 455.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cn(CCCNCc2ccc(Oc3ccc(Cl)cc3)cc2)nn1)N1CCOCC1

Standard InChI:  InChI=1S/C23H26ClN5O3/c24-19-4-8-21(9-5-19)32-20-6-2-18(3-7-20)16-25-10-1-11-29-17-22(26-27-29)23(30)28-12-14-31-15-13-28/h2-9,17,25H,1,10-16H2

Standard InChI Key:  LVWZJWLIXWWJLZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4440009

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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: 455.95

Molecular Weight (Monoisotopic): 455.1724

AlogP: 3.38

#Rotatable Bonds: 9

Polar Surface Area: 81.51

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.36

CX LogP: 3.01

CX LogD: 1.07

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -1.91

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