SID14740880

ID: ALA1588525

Cas Number: 327061-16-5

PubChem CID: 1540666

Max Phase: Preclinical

Molecular Formula: C25H31N3O5S2

Molecular Weight: 517.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4CCC(C)CC4)ccc2-3)CC1

Standard InChI:  InChI=1S/C25H31N3O5S2/c1-17-7-11-27(12-8-17)34(30,31)19-3-5-21-22-6-4-20(16-24(22)25(26-29)23(21)15-19)35(32,33)28-13-9-18(2)10-14-28/h3-6,15-18,29H,7-14H2,1-2H3

Standard InChI Key:  VBLUFGYBAPIWMI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -3.1636   -0.8967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317   -0.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747   -1.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9921   -0.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3843    1.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5651    0.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2255    0.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    0.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692   -1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0
  1  4  2  0
  1  9  1  0
  1 16  1  0
  2  5  2  0
  2  6  2  0
  2 10  1  0
  2 17  1  0
  7  8  1  0
  8 15  2  0
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  9 25  1  0
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 12 14  1  0
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 14 21  2  0
 16 18  1  0
 16 22  2  0
 17 19  1  0
 17 23  2  0
 20 22  1  0
 21 23  1  0
 24 28  1  0
 25 29  1  0
 26 30  1  0
 27 31  1  0
 28 32  1  0
 29 32  1  0
 30 33  1  0
 31 33  1  0
 32 34  1  0
 33 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1588525

   2,7-bis((4-methylpiperidin-1-yl)sulfonyl)-9H-fluoren-9-one oxime

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: 517.67

Molecular Weight (Monoisotopic): 517.1705

AlogP: 3.73

#Rotatable Bonds: 4

Polar Surface Area: 107.35

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.49

CX Basic pKa: ┄

CX LogP: 3.50

CX LogD: 1.23

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -0.82

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Soldi R, Horrigan SK, Cholody MW, Padia J, Sorna V, Bearss J, Gilcrease G, Bhalla K, Verma A, Vankayalapati H, Sharma S..  (2015)  Design, Synthesis, and Biological Evaluation of a Series of Anthracene-9,10-dione Dioxime β-Catenin Pathway Inhibitors.,  58  (15): [PMID:26182238] [10.1021/acs.jmedchem.5b00460]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays