SID24790188

ID: ALA1417517

PubChem CID: 1102901

Max Phase: Preclinical

Molecular Formula: C26H14N2O6

Molecular Weight: 450.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccc(O)cc1)C(=O)N(c1ccc(O)cc1)C3=O

Standard InChI:  InChI=1S/C26H14N2O6/c29-15-5-1-13(2-6-15)27-23(31)17-9-11-19-22-20(12-10-18(21(17)22)24(27)32)26(34)28(25(19)33)14-3-7-16(30)8-4-14/h1-12,29-30H

Standard InChI Key:  PVIYUMMXACSJDP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.0185    1.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8435    0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315    0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3440    0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810    0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  2  0
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 32 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1417517

   2,7-bis(4-hydroxyphenyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone

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: 450.41

Molecular Weight (Monoisotopic): 450.0852

AlogP: 3.85

#Rotatable Bonds: 2

Polar Surface Area: 115.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.68

CX Basic pKa: ┄

CX LogP: 3.56

CX LogD: 3.54

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -0.21

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays