NA

ID: ALA4783642

PubChem CID: 147044955

Max Phase: Preclinical

Molecular Formula: C20H23N9O11P2

Molecular Weight: 627.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@H]1C[C@@H]2OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]2O1

Standard InChI:  InChI=1S/C20H23N9O11P2/c21-17-15-18(23-5-22-17)28(7-26-15)13-1-9-11(37-13)3-35-42(33,34)40-10-2-14(38-12(10)4-36-41(31,32)39-9)29-8-27-16-19(29)24-6-25-20(16)30/h5-14H,1-4H2,(H,31,32)(H,33,34)(H2,21,22,23)(H,24,25,30)/t9-,10-,11+,12+,13+,14+/m0/s1

Standard InChI Key:  BAEJKTUPWJXHEZ-PRSXHHODSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4783642

   ---

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: 627.40

Molecular Weight (Monoisotopic): 627.0992

AlogP: 0.55

#Rotatable Bonds: 2

Polar Surface Area: 263.43

Molecular Species: ACID

HBA: 18

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.56

CX Basic pKa: 4.94

CX LogP: -2.42

CX LogD: -5.06

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.22

Np Likeness Score: 0.39

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