6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl dihydrogen phosphate

ID: ALA4576206

PubChem CID: 129868496

Max Phase: Preclinical

Molecular Formula: C13H13O6P

Molecular Weight: 296.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1oc2cc(OP(=O)(O)O)ccc2c2c1CCCC2

Standard InChI:  InChI=1S/C13H13O6P/c14-13-11-4-2-1-3-9(11)10-6-5-8(7-12(10)18-13)19-20(15,16)17/h5-7H,1-4H2,(H2,15,16,17)

Standard InChI Key:  GIIDGDLHNDDUGS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   28.7915  -23.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3871  -22.8029    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.9781  -23.5061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4427  -24.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4427  -24.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1479  -25.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1479  -23.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8532  -24.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8497  -24.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5518  -25.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2618  -24.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5587  -23.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2610  -24.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9685  -23.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9749  -22.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2679  -22.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5633  -22.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5472  -26.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6850  -22.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1004  -22.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  4  7  1  0
  5  6  1  0
  6  9  1  0
  8  7  1  0
  8  9  2  0
  8 12  1  0
  9 10  1  0
 10 11  1  0
 11 13  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 10 18  2  0
 15 19  1  0
 19  2  1  0
  2 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4576206

   ---

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: 296.22

Molecular Weight (Monoisotopic): 296.0450

AlogP: 2.14

#Rotatable Bonds: 2

Polar Surface Area: 96.97

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.78

CX Basic pKa: ┄

CX LogP: 1.95

CX LogD: -1.17

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.65

Np Likeness Score: 0.40

References

1. Saha T, Makar S, Swetha R, Gutti G, Singh SK..  (2019)  Estrogen signaling: An emanating therapeutic target for breast cancer treatment.,  177  [PMID:31129450] [10.1016/j.ejmech.2019.05.023]

Source

Source(1):

• Scientific Literature