N'-(2-(3-(3-bromobenzyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetyl)-7-(diethylamino)-2-oxo-2H-chromene-3-carbohydrazide

ID: ALA4556317

PubChem CID: 155557148

Max Phase: Preclinical

Molecular Formula: C25H25BrN6O5

Molecular Weight: 569.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc2cc(C(=O)NNC(=O)Cn3nc(Cc4cccc(Br)c4)[nH]c3=O)c(=O)oc2c1

Standard InChI:  InChI=1S/C25H25BrN6O5/c1-3-31(4-2)18-9-8-16-12-19(24(35)37-20(16)13-18)23(34)29-28-22(33)14-32-25(36)27-21(30-32)11-15-6-5-7-17(26)10-15/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,28,33)(H,29,34)(H,27,30,36)

Standard InChI Key:  KPDBNTFBULVMPV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 35 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4556317

   ---

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: 569.42

Molecular Weight (Monoisotopic): 568.1070

AlogP: 2.34

#Rotatable Bonds: 8

Polar Surface Area: 142.33

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.61

CX Basic pKa: 4.15

CX LogP: 2.76

CX LogD: 2.57

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -1.54

References

1. Zhang L, Xu Z..  (2019)  Coumarin-containing hybrids and their anticancer activities.,  181  [PMID:31404864] [10.1016/j.ejmech.2019.111587]

Source

Source(1):

• Scientific Literature