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ID: ALA1160555
Max Phase: Preclinical
Molecular Formula: C10H14ClN4O13P3
Molecular Weight: 526.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C10H14ClN4O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Standard InChI Key: WNBYTJKDDLUPCV-KQYNXXCUSA-N
Associated Targets(Human)
CGAS Tchem Cyclic GMP-AMP synthase (693 Activities)
P2RX1 Tchem P2X purinoceptor 1 (328 Activities)
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P2RX2 Tchem P2X purinoceptor 2 (190 Activities)
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P2RX3 Tclin P2X purinoceptor 3 (1991 Activities)
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P2RX2 Tchem P2X2/P2X3 heterotrimeric receptor (633 Activities)
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P2RX4 Tchem P2X purinoceptor 4 (516 Activities)
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P2RX7 Tchem P2X purinoceptor 7 (5534 Activities)
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Associated Targets(non-human)
Cgas Cyclic GMP-AMP synthase (121 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 526.61 | Molecular Weight (Monoisotopic): 525.9459 | AlogP: -0.56 | #Rotatable Bonds: 8 |
| Polar Surface Area: 253.11 | Molecular Species: ACID | HBA: 13 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: 0.25 | CX LogP: -2.46 | CX LogD: -9.41 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.19 | Np Likeness Score: 1.11 |
References
| 1. Hoffmann C, Genieser H, Veron M, Jastorff B. (1996) Novel synthesis of nucleoside 5-polyphosphates, 6 (21): [10.1016/0960-894X(96)00461-1] |
| 2. 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] |
| 3. 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):