SID131457170

ID: ALA3184271

PubChem CID: 54660701

Max Phase: Preclinical

Molecular Formula: C28H26N2O6

Molecular Weight: 486.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]2N1Cc1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C28H26N2O6/c31-15-21-20-14-29-22(10-9-19(27(29)32)8-6-17-4-2-1-3-5-17)25(20)30(26(21)28(33)34)13-18-7-11-23-24(12-18)36-16-35-23/h1-12,20-21,25-26,31H,13-16H2,(H,33,34)/b8-6+/t20-,21-,25+,26-/m0/s1

Standard InChI Key:  JUBZNFCZFZOAAP-KURLUARPSA-N

Molfile:  

     RDKit          2D

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    6.9090    4.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3067    4.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0586    3.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    3.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    2.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8227    1.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7390    3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    2.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390    2.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9340   -3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0
  2 18  2  0
  3 18  1  0
  4 20  1  0
  5 25  1  0
  5 30  1  0
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  6 30  1  0
  9  7  1  6
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 11 17  2  0
 12 13  1  0
 12 20  1  1
 13 18  1  6
 15 19  1  0
 16 22  1  0
 17 21  1  0
 19 21  2  0
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 22 23  1  0
 22 26  2  0
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 24 29  2  0
 25 27  1  0
 26 28  1  0
 27 28  2  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 32 34  1  0
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 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3184271

   (2S,3S,3aR,9bR)-1-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)-6-oxo-7-[(E)-2-phenylethenyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid

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: 486.52

Molecular Weight (Monoisotopic): 486.1791

AlogP: 3.00

#Rotatable Bonds: 6

Polar Surface Area: 101.23

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.09

CX Basic pKa: 8.05

CX LogP: -0.52

CX LogD: -0.59

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.55

Np Likeness Score: 0.13

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays