NA

ID: ALA4776666

PubChem CID: 136247207

Max Phase: Preclinical

Molecular Formula: C20H23N9O13P2

Molecular Weight: 659.40

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1O

Standard InChI: InChI=1S/C20H23N9O13P2/c21-15-9-16(23-3-22-15)28(5-26-9)19-11(30)13-7(39-19)1-37-44(35,36)42-14-8(2-38-43(33,34)41-13)40-20(12(14)31)29-6-27-10-17(29)24-4-25-18(10)32/h3-8,11-14,19-20,30-31H,1-2H2,(H,33,34)(H,35,36)(H2,21,22,23)(H,24,25,32)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

Standard InChI Key: SBNULQXUGGEMOY-XPWFQUROSA-N

Molfile:

 
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M  END

Associated Targets(non-human)

Nuclease P1 (7 Activities)

Explore this target

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

Sting1 Stimulator of interferon genes protein (255 Activities)

Discover Target: Sting1

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

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

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: 659.40	Molecular Weight (Monoisotopic): 659.0891	AlogP: -1.51	#Rotatable Bonds: 2
Polar Surface Area: 303.89	Molecular Species: ACID	HBA: 20	HBD: 6
#RO5 Violations: 3	HBA (Lipinski): 22	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 1.53	CX Basic pKa: 4.92	CX LogP: -4.23	CX LogD: -6.86
Aromatic Rings: 4	Heavy Atoms: 44	QED Weighted: 0.13	Np Likeness Score: 0.62

References

1. Lioux T,Mauny MA,Lamoureux A,Bascoul N,Hays M,Vernejoul F,Baudru AS,Boularan C,Lopes-Vicente J,Qushair G,Tiraby G. (2016) Design, Synthesis, and Biological Evaluation of Novel Cyclic Adenosine-Inosine Monophosphate (cAIMP) Analogs That Activate Stimulator of Interferon Genes (STING)., 59 (22.0): [PMID:27783523] [10.1021/acs.jmedchem.6b01300]
2. Cherney EC, Zhang L, Lo J, Huynh T, Wei D, Ahuja V, Quesnelle C, Schieven GL, Futran A, Locke GA, Lin Z, Monereau L, Chaudhry C, Blum J, Li S, Fereshteh M, Li-Wang B, Gangwar S, Pan C, Chong C, Zhu X, Posy SL, Sack JS, Zhang P, Ruzanov M, Harner M, Akhtar F, Schroeder GM, Vite G, Fink B.. (2022) Discovery of Non-Nucleotide Small-Molecule STING Agonists via Chemotype Hybridization., 65 (4.0): [PMID:35108011] [10.1021/acs.jmedchem.1c01986]

NA

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source