N-(1-benzylpiperidin-4-yl)-7-((1-(2,3-dichlorobenzyl)-1H-1,2,3-triazol-4-yl)methoxy)-2-oxo-2H-chromene-3-carboxamide

ID: ALA4476479

PubChem CID: 155538410

Max Phase: Preclinical

Molecular Formula: C32H29Cl2N5O4

Molecular Weight: 618.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NC1CCN(Cc2ccccc2)CC1)c1cc2ccc(OCc3cn(Cc4cccc(Cl)c4Cl)nn3)cc2oc1=O

Standard InChI:  InChI=1S/C32H29Cl2N5O4/c33-28-8-4-7-23(30(28)34)18-39-19-25(36-37-39)20-42-26-10-9-22-15-27(32(41)43-29(22)16-26)31(40)35-24-11-13-38(14-12-24)17-21-5-2-1-3-6-21/h1-10,15-16,19,24H,11-14,17-18,20H2,(H,35,40)

Standard InChI Key:  ZCSYPAUGQLBQSE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476479

   ---

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: 618.52

Molecular Weight (Monoisotopic): 617.1597

AlogP: 5.71

#Rotatable Bonds: 9

Polar Surface Area: 102.49

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.58

CX LogP: 5.17

CX LogD: 3.97

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: -1.56

References

1. Xu M, Peng Y, Zhu L, Wang S, Ji J, Rakesh KP..  (2019)  Triazole derivatives as inhibitors of Alzheimer's disease: Current developments and structure-activity relationships.,  180  [PMID:31352246] [10.1016/j.ejmech.2019.07.059]

Source

Source(1):

• Scientific Literature