SID17388674

ID: ALA1603264

Cas Number: 25155-23-1

PubChem CID: 33133

Product Number: T692117, Order Now?

Max Phase: Preclinical

Molecular Formula: C24H27O4P

Molecular Weight: 410.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1

Standard InChI:  InChI=1S/C24H27O4P/c1-16-7-17(2)11-22(10-16)26-29(25,27-23-12-18(3)8-19(4)13-23)28-24-14-20(5)9-21(6)15-24/h7-15H,1-6H3

Standard InChI Key:  LLPMAOBOEQFPRE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.5141   -3.2990    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286   -3.7115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997   -2.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -2.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -4.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286   -4.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9431   -4.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852   -4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -4.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266   -1.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9431   -5.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -4.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766   -1.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -5.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141   -0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286   -6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562   -4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6575   -6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -5.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516   -1.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997   -6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9266    0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  1  5  2  0
  2  6  1  0
  3  7  1  0
  4  8  1  0
  6  9  2  0
  6 12  1  0
  7 10  2  0
  7 13  1  0
  8 11  2  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  2  0
 13 19  2  0
 14 20  2  0
 15 21  2  0
 15 24  1  0
 16 22  2  0
 16 25  1  0
 17 23  2  0
 17 26  1  0
 18 21  1  0
 18 27  1  0
 19 22  1  0
 19 28  1  0
 20 23  1  0
 20 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603264

   TRixylyl phosphate

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: 410.45

Molecular Weight (Monoisotopic): 410.1647

AlogP: 7.18

#Rotatable Bonds: 6

Polar Surface Area: 44.76

Molecular Species: ┄

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.17

CX LogD: 8.17

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -0.03

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays