9-((1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl)methoxy)-7H-furo[3,2-g]chromen-7-one

ID: ALA4095538

PubChem CID: 137654790

Max Phase: Preclinical

Molecular Formula: C21H15N3O5

Molecular Weight: 389.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2cc(COc3c4occc4cc4ccc(=O)oc34)nn2)cc1

Standard InChI:  InChI=1S/C21H15N3O5/c1-26-17-5-3-16(4-6-17)24-11-15(22-23-24)12-28-21-19-14(8-9-27-19)10-13-2-7-18(25)29-20(13)21/h2-11H,12H2,1H3

Standard InChI Key:  UOGJLSXYXYMUOG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   31.2422   -2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7193   -3.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.5018   -3.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2096   -3.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2096   -4.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9174   -4.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9174   -5.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2556   -6.2230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.5057   -7.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   35.6230   -7.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1043   -8.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.1804   -9.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   34.5791   -6.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9173   -3.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6251   -3.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3370   -3.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0447   -3.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3370   -2.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6251   -2.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9173   -2.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2096   -2.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29  1  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4095538

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 389.37

Molecular Weight (Monoisotopic): 389.1012

AlogP: 3.71

#Rotatable Bonds: 5

Polar Surface Area: 92.52

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.42

Np Likeness Score: -0.42

References

1. Shen QK, Liu CF, Zhang HJ, Tian YS, Quan ZS..  (2017)  Design and synthesis of new triazoles linked to xanthotoxin for potent and highly selective anti-gastric cancer agents.,  27  (21): [PMID:28947149] [10.1016/j.bmcl.2017.09.040]

Source

Source(1):

• Scientific Literature