SID3712421

ID: ALA1583861

PubChem CID: 2432411

Max Phase: Preclinical

Molecular Formula: C21H18N2O7

Molecular Weight: 410.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(=O)c2ccccc2o1

Standard InChI:  InChI=1S/C21H18N2O7/c24-15-12-18(30-16-5-2-1-4-14(15)16)21(27)29-13-19(25)22-7-9-23(10-8-22)20(26)17-6-3-11-28-17/h1-6,11-12H,7-10,13H2

Standard InChI Key:  QUZPPHAXAVEHRO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -2.1477    1.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1882    4.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622    0.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7201    5.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    3.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056    4.1299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767    3.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043   -0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1477    0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7201    4.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -0.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5767    4.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911    2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622    2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246   -0.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5208    3.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7403    3.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3278    3.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 12  1  0
  2 15  1  0
  2 25  1  0
  3 13  2  0
  4 18  1  0
  4 29  1  0
  5 15  2  0
  6 16  2  0
  7 20  2  0
  8 16  1  0
  8 21  1  0
  8 22  1  0
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  9 23  1  0
  9 24  1  0
 10 11  1  0
 10 13  1  0
 10 17  2  0
 11 19  2  0
 12 14  2  0
 12 15  1  0
 13 14  1  0
 16 18  1  0
 17 26  1  0
 18 28  2  0
 19 27  1  0
 20 25  1  0
 21 23  1  0
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 26 27  2  0
 28 30  1  0
 29 30  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1583861

   [2-[4-(Furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 4-oxochromene-2-carboxylate

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: 410.38

Molecular Weight (Monoisotopic): 410.1114

AlogP: 1.53

#Rotatable Bonds: 4

Polar Surface Area: 110.27

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.78

CX LogD: 0.78

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -1.10

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays