NA

ID: ALA4797965

PubChem CID: 139476878

Max Phase: Preclinical

Molecular Formula: C20H21F2N9O11P2

Molecular Weight: 663.38

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H21F2N9O11P2/c21-9-13-7(39-19(9)30-5-28-11-15(23)24-3-25-16(11)30)1-37-44(35,36)42-14-8(2-38-43(33,34)41-13)40-20(10(14)22)31-6-29-12-17(31)26-4-27-18(12)32/h3-10,13-14,19-20H,1-2H2,(H,33,34)(H,35,36)(H2,23,24,25)(H,26,27,32)/t7-,8-,9-,10-,13-,14-,19-,20-/m1/s1

Standard InChI Key:  SQYPPHVIIQBZKA-QPMBAPTHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4797965

   ---

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: 663.38

Molecular Weight (Monoisotopic): 663.0804

AlogP: 0.44

#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: 1.53

CX Basic pKa: 4.92

CX LogP: -2.45

CX LogD: -5.08

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.21

Np Likeness Score: 0.41

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