Mallophenol

ID: ALA4870668

PubChem CID: 164625247

Max Phase: Preclinical

Molecular Formula: C26H34O12

Molecular Weight: 538.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C26H34O12/c1-12-7-15(27)10-25(3,4)26(12,35)6-5-13(2)37-24-22(33)21(32)20(31)18(38-24)11-36-23(34)14-8-16(28)19(30)17(29)9-14/h5-9,13,18,20-22,24,28-33,35H,10-11H2,1-4H3/b6-5+/t13?,18-,20-,21+,22-,24-,26?/m1/s1

Standard InChI Key:  CFHLLMJNDISYRP-HKMJOQOUSA-N

Molfile:  

 
     RDKit          2D

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    8.1100   -7.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8153   -8.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3987   -6.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6898   -5.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5720   -7.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9890   -7.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
  3  2  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  1
  7 11  1  6
  6 12  1  1
  5 13  1  6
  4 14  1  1
 14 15  1  0
 10 16  1  0
 16 17  1  0
 16 18  1  0
 17 19  2  0
 19 20  1  0
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 20  2  1  0
 21 22  2  0
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 23 24  1  0
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 21 25  1  0
 20 26  1  0
 23 27  2  0
 15 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 30  1  0
 33 36  1  0
 34 37  1  0
 32 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4870668

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 538.55

Molecular Weight (Monoisotopic): 538.2050

AlogP: 0.41

#Rotatable Bonds: 7

Polar Surface Area: 203.44

Molecular Species: NEUTRAL

HBA: 12

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.11

CX Basic pKa: ┄

CX LogP: 1.23

CX LogD: 1.16

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.14

Np Likeness Score: 2.12

References

1. Dziwornu GA, Attram HD, Gachuhi S, Chibale K..  (2020)  Chemotherapy for human schistosomiasis: how far have we come? What's new? Where do we go from here?,  11  (4.0): [PMID:33479649] [10.1039/D0MD00062K]

Source

Source(1):

• Scientific Literature