Names and Identifiers

Canonical SMILES: Nc1nc(N)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5C(O)[C@@H](COP(=O)(O)O[C@H]4[C@H]3O)O[C@H]5n3ccc4c(=O)nc(N)[nH]c43)c2n1

Standard InChI: InChI=1S/C21H26N10O13P2/c22-14-9-16(28-20(23)26-14)31(5-25-9)18-11(33)12-8(42-18)4-40-46(37,38)44-13-10(32)7(3-39-45(35,36)43-12)41-19(13)30-2-1-6-15(30)27-21(24)29-17(6)34/h1-2,5,7-8,10-13,18-19,32-33H,3-4H2,(H,35,36)(H,37,38)(H4,22,23,26,28)(H3,24,27,29,34)/t7-,8-,10?,11-,12-,13-,18-,19-/m1/s1

Standard InChI Key: XYNCCYMICCSODD-PWFDKFLXSA-N

Molfile:

 
     RDKit          2D

 46 52  0  0  0  0  0  0  0  0999 V2000
    0.9426    0.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571   -0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -0.0747    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4861    0.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582   -0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -1.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336   -1.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8795   -0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119    0.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119    1.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940    0.1100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770    0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916   -0.0567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8063    0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8063    1.1812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916    1.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0916    2.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770    1.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727    1.4314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019    0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5208   -0.0565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7364   -1.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219   -1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924   -1.7043    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -1.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -2.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049   -2.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -0.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406   -0.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -0.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   -1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004   -1.3122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335   -1.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8028   -2.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003   -0.0784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228   -0.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374   -1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177    0.9685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5208   -1.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010   -0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -0.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  1  1  0
  4  3  1  0
  5  4  1  6
  6  5  1  0
  7  6  1  0
  7  8  1  0
  8  9  1  0
  5  9  1  0
  9 10  1  6
  8 11  1  1
 12 11  1  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 15 16  2  0
 16 17  1  0
 18 16  1  0
 12 18  2  0
 18 19  1  0
 19 20  2  0
 20 11  1  0
 14 21  1  0
  6 22  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  2  0
  3 28  1  0
  3 29  2  0
  2 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 25 33  1  0
 32 34  1  1
 35 34  1  0
 35 36  2  0
 36 37  1  0
 38 37  2  0
 34 38  1  0
 35 39  1  0
 40 39  1  0
 41 40  2  0
 42 41  1  0
 36 42  1  0
 40 43  1  0
 42 44  2  0
 30 45  1  6
 33 45  1  1
 45 46  1  0
M  END

Alternative Forms

Parent:

ALA5280499
---

Associated Targets(Human)

STING1 Tchem Stimulator of interferon genes protein (1885 Activities)

Discover Target: STING1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

L929 (3802 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 688.44	Molecular Weight (Monoisotopic): 688.1156	AlogP: -2.15	#Rotatable Bonds: 2
Polar Surface Area: 342.78	Molecular Species: ACID	HBA: 20	HBD: 8
#RO5 Violations: 3	HBA (Lipinski): 23	HBD (Lipinski): 11	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 1.51	CX Basic pKa: 6.80	CX LogP: -6.74	CX LogD: -6.59
Aromatic Rings: 4	Heavy Atoms: 46	QED Weighted: 0.10	Np Likeness Score: 0.55

References

1. Zhang J, Zhang Y, Qu B, Yang H, Hu S, Dong X.. (2021) If small molecules immunotherapy comes, can the prime be far behind?, 218 [PMID:33773287] [10.1016/j.ejmech.2021.113356]

Source

Source(1):

Scientific Literature