Ardisianone

ID: ALA4552664

Cas Number: 66398-68-3

PubChem CID: 442721

Max Phase: Preclinical

Molecular Formula: C24H38O5

Molecular Weight: 406.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCC(CC1=CC(=O)C=C(OC)C1=O)OC(C)=O

Standard InChI:  InChI=1S/C24H38O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29-19(2)25)17-20-16-21(26)18-23(28-3)24(20)27/h16,18,22H,4-15,17H2,1-3H3

Standard InChI Key:  CVZNKLNAHBTINT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.2411   -2.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -3.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505   -3.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -3.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -2.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505   -2.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5281   -2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -1.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505   -1.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505   -4.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836   -2.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925   -2.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812   -3.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7877   -3.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7853   -4.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007   -3.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5031   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161   -2.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268   -2.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6350   -3.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6326   -4.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3432   -5.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3409   -6.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6278   -6.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9172   -6.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2042   -6.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4935   -6.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  7  1  0
  7  8  1  0
  6  9  2  0
  3 10  2  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4552664

   Ardisianone

Molecule Features

Natural Product: Yes

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: 406.56

Molecular Weight (Monoisotopic): 406.2719

AlogP: 5.62

#Rotatable Bonds: 16

Polar Surface Area: 69.67

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.29

CX LogD: 6.29

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.19

Np Likeness Score: 1.69

References

1. Xu X, Meng Y, Li L, Xu P, Wang J, Li Z, Bian J..  (2019)  Overview of the Development of Glutaminase Inhibitors: Achievements and Future Directions.,  62  (3): [PMID:30148361] [10.1021/acs.jmedchem.8b00961]

Source

Source(1):

• Scientific Literature