3-hydroxybenzene 1,2,4-trisphosphate

ID: ALA4561065

PubChem CID: 122513607

Max Phase: Preclinical

Molecular Formula: C6H9O13P3

Molecular Weight: 382.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=P(O)(O)Oc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1O

Standard InChI:  InChI=1S/C6H9O13P3/c7-5-3(17-20(8,9)10)1-2-4(18-21(11,12)13)6(5)19-22(14,15)16/h1-2,7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)

Standard InChI Key:  DNRVRTXMAGBWEP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.1004  -10.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9278   -9.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6861  -10.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5064   -7.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3911   -9.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2185   -9.4465    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.7998   -6.9963    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.2122   -6.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8101   -8.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6309   -8.7283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7894  -11.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3895  -11.0842    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.8077   -9.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5134   -9.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1006   -9.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987   -8.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3922   -8.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0963   -7.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914   -6.2766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8049   -8.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9766  -11.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5122   -8.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 17  5  2  0
 16 18  1  0
 18  7  1  0
 13 14  1  0
 12 11  1  0
 20 16  2  0
 15  1  1  0
  1 12  1  0
  7  4  2  0
 13 20  1  0
  5 15  1  0
 15 13  2  0
 16 17  1  0
 21 12  1  0
  7 19  1  0
 10  6  1  0
 12  3  2  0
  6  9  1  0
  6  2  2  0
  8  7  1  0
 14  6  1  0
 20 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4561065

   ---

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: 382.05

Molecular Weight (Monoisotopic): 381.9256

AlogP: -0.19

#Rotatable Bonds: 6

Polar Surface Area: 220.51

Molecular Species: ACID

HBA: 7

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.31

CX Basic pKa: ┄

CX LogP: -0.55

CX LogD: -9.83

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.32

Np Likeness Score: 0.92

References

1. White G, Prior C, Mills SJ, Baker K, Whitfield H, Riley AM, Oganesyan VS, Potter BVL, Brearley CA..  (2020)  Regioisomeric Family of Novel Fluorescent Substrates for SHIP2.,  11  (3): [PMID:32184962] [10.1021/acsmedchemlett.9b00368]

Source

Source(1):

• Scientific Literature