| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3087161
Max Phase: Preclinical
Molecular Formula: C12H21BN5O11P3S
Molecular Weight: 547.13
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)CP(=O)(O)O
Standard InChI: InChI=1S/C12H21BN5O11P3S/c1-33-12-16-9(14)6-10(17-12)18(3-15-6)11-8(20)7(19)5(28-11)2-27-32(13,26)29-31(24,25)4-30(21,22)23/h3,5,7-8,11,19-20H,2,4,13H2,1H3,(H,24,25)(H2,14,16,17)(H2,21,22,23)/t5-,7-,8-,11-,32-/m1/s1
Standard InChI Key: ADRGMQYBPXHLCR-QFAMAGJUSA-N
Associated Targets(Human)
Ectonucleoside triphosphate diphosphohydrolase 8 96 Activities
Ectonucleoside triphosphate diphosphohydrolase 3 108 Activities
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Ectonucleoside triphosphate diphosphohydrolase 2 116 Activities
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Ectonucleoside triphosphate diphosphohydrolase 1 116 Activities
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Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 635 Activities
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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 |
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: 547.13 | Molecular Weight (Monoisotopic): 547.0264 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Lecka J, Ben-David G, Simhaev L, Eliahu S, Oscar J, Luyindula P, Pelletier J, Fischer B, Senderowitz H, Sévigny J.. (2013) Nonhydrolyzable ATP analogues as selective inhibitors of human NPP1: a combined computational/experimental study., 56 (21): [PMID:24083941] [10.1021/jm400918s] |
Source
Source(1):