3-((1-(3-((2-oxo-2H-chromen-7-yl)oxy)propyl)-1H-1,2,3-triazol-4-yl)methoxy)benzaldehyde

ID: ALA4475016

PubChem CID: 155537404

Max Phase: Preclinical

Molecular Formula: C22H19N3O5

Molecular Weight: 405.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=Cc1cccc(OCc2cn(CCCOc3ccc4ccc(=O)oc4c3)nn2)c1

Standard InChI:  InChI=1S/C22H19N3O5/c26-14-16-3-1-4-19(11-16)29-15-18-13-25(24-23-18)9-2-10-28-20-7-5-17-6-8-22(27)30-21(17)12-20/h1,3-8,11-14H,2,9-10,15H2

Standard InChI Key:  NVNIDGYSZZAEON-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   32.3668  -23.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   29.8440  -22.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0268  -22.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6211  -21.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8047  -21.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3953  -22.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8083  -22.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6234  -22.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4022  -23.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5850  -23.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4475016

   ---

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: 405.41

Molecular Weight (Monoisotopic): 405.1325

AlogP: 3.25

#Rotatable Bonds: 9

Polar Surface Area: 96.45

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.24

Np Likeness Score: -0.92

References

1. Zengin Kurt B, Sonmez F, Ozturk D, Akdemir A, Angeli A, Supuran CT..  (2019)  Synthesis of coumarin-sulfonamide derivatives and determination of their cytotoxicity, carbonic anhydrase inhibitory and molecular docking studies.,  183  [PMID:31542715] [10.1016/j.ejmech.2019.111702]

Source

Source(1):

• Scientific Literature