NA

ID: ALA4762242

PubChem CID: 156457628

Max Phase: Preclinical

Molecular Formula: C20H23N9O11P2S2

Molecular Weight: 691.54

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H23N9O11P2S2/c21-15-9-16(23-3-22-15)28(5-26-9)19-11(30)13-7(37-19)1-35-42(34,44)40-14-8(2-36-41(33,43)39-13)38-20(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,33,43)(H,34,44)(H2,21,22,23)(H,24,25,32)/t7-,8-,11-,12-,13-,14-,19-,20-,41?,42?/m1/s1

Standard InChI Key:  OFDZKVGFWMKZAM-ZILBRCNQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4762242

   ---

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: 691.54

Molecular Weight (Monoisotopic): 691.0434

AlogP: 0.36

#Rotatable Bonds: 2

Polar Surface Area: 263.43

Molecular Species: ACID

HBA: 20

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 0.67

CX Basic pKa: 4.92

CX LogP: -3.68

CX LogD: -3.71

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.12

Np Likeness Score: 0.48

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]

Source

Source(1):

• Scientific Literature