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ID: ALA3289395
Max Phase: Preclinical
Molecular Formula: C11H16Cl2N5O11P3S
Molecular Weight: 590.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](O)(=S)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C11H16Cl2N5O11P3S/c12-11(13,30(21,22)23)31(24,25)29-32(26,33)27-1-4-6(19)7(20)10(28-4)18-3-17-5-8(14)15-2-16-9(5)18/h2-4,6-7,10,19-20H,1H2,(H,24,25)(H,26,33)(H2,14,15,16)(H2,21,22,23)/t4-,6-,7-,10-,32-/m1/s1
Standard InChI Key: JBXXUOXTTXECHF-LDJOHHLFSA-N
Associated Targets(Human)
ENTPD1 Tchem Ectonucleoside triphosphate diphosphohydrolase 1 (116 Activities)
ENTPD2 Tchem Ectonucleoside triphosphate diphosphohydrolase 2 (116 Activities)
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ENTPD3 Tchem Ectonucleoside triphosphate diphosphohydrolase 3 (108 Activities)
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ENTPD8 Tbio Ectonucleoside triphosphate diphosphohydrolase 8 (96 Activities)
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ENPP1 Tchem Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (635 Activities)
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ENPP3 Tchem Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (241 Activities)
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P2RY1 Tchem Purinergic receptor P2Y1 (1327 Activities)
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P2RY11 Tchem Purinergic receptor P2Y11 (134 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: 590.17 | Molecular Weight (Monoisotopic): 588.9157 | AlogP: -0.27 | #Rotatable Bonds: 8 |
| Polar Surface Area: 252.83 | Molecular Species: ACID | HBA: 13 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.78 | CX Basic pKa: 4.92 | CX LogP: -3.45 | CX LogD: -7.73 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.15 | Np Likeness Score: 0.81 |
References
| 1. Nadel Y, Lecka J, Gilad Y, Ben-David G, Förster D, Reiser G, Kenigsberg S, Camden J, Weisman GA, Senderowitz H, Sévigny J, Fischer B.. (2014) Highly potent and selective ectonucleotide pyrophosphatase/phosphodiesterase I inhibitors based on an adenosine 5'-(α or γ)-thio-(α,β- or β,γ)-methylenetriphosphate scaffold., 57 (11): [PMID:24846781] [10.1021/jm500196c] |
Source
Source(1):