SID173028050

ID: ALA3560922

PubChem CID: 73058514

Max Phase: Preclinical

Molecular Formula: C24H23NO6

Molecular Weight: 421.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(-n2c(C)cc(C(=O)COc3ccc(OC(C)=O)cc3)c2C)cc1

Standard InChI:  InChI=1S/C24H23NO6/c1-15-13-22(16(2)25(15)19-7-5-18(6-8-19)24(28)29-4)23(27)14-30-20-9-11-21(12-10-20)31-17(3)26/h5-13H,14H2,1-4H3

Standard InChI Key:  GGXSBLZHGCKJOF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -5.3257    0.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282   -0.1329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1509    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698   -0.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3234   -0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3560922

   Methyl 4-[3-[2-(4-acetyloxyphenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate

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: 421.45

Molecular Weight (Monoisotopic): 421.1525

AlogP: 4.07

#Rotatable Bonds: 7

Polar Surface Area: 83.83

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: -1.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays