ID: ALA4582937

Max Phase: Preclinical

Molecular Formula: C10H17N6O12P3

Molecular Weight: 506.20

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1N

Standard InChI:  InChI=1S/C10H17N6O12P3/c11-5-7(17)4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1

Standard InChI Key:  BPRNAIIYYOQQKN-QYYRPYCUSA-N

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

Properties

Molecular Weight: 506.20

Molecular Weight (Monoisotopic): 506.0117

AlogP: -1.66

#Rotatable Bonds: 8

Polar Surface Area: 284.92

Molecular Species: ZWITTERION

HBA: 14

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa: 8.66

CX LogP: -6.72

CX LogD: -9.23

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.20

Np Likeness Score: 1.21

References

1. Novotná B, Vaneková L, Zavřel M, Buděšínský M, Dejmek M, Smola M, Gutten O, Tehrani ZA, Pimková Polidarová M, Brázdová A, Liboska R, Štěpánek I, Vavřina Z, Jandušík T, Nencka R, Rulíšek L, Bouřa E, Brynda J, Páv O, Birkuš G..  (2019)  Enzymatic Preparation of 2'-5',3'-5'-Cyclic Dinucleotides, Their Binding Properties to Stimulator of Interferon Genes Adaptor Protein, and Structure/Activity Correlations.,  62  (23): [PMID:31715099] [10.1021/acs.jmedchem.9b01062]

2. Isaak A, Dobelmann C, Füsser FT, Erlitz KS, Koch O, Junker A..  (2022)  Unveiling the Structure-Activity Relationships at the Orthosteric Binding Site of P2X Ion Channels: The Route to Selectivity.,  65  (16.0): [PMID:35930402] [10.1021/acs.jmedchem.2c00812]

Source

Source(1):

• Scientific Literature