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ID: ALA1234197
Max Phase: Preclinical
Molecular Formula: C12H18N5O7P
Molecular Weight: 375.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C12H18N5O7P/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,20,21,22)/t6-,8-,9-,12-/m1/s1
Standard InChI Key: OWRDTHWSVNWFAZ-WOUKDFQISA-N
Associated Targets(Human)
Ectonucleoside triphosphate diphosphohydrolase 2 116 Activities
Ectonucleoside triphosphate diphosphohydrolase 1 116 Activities
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Ectonucleoside triphosphate diphosphohydrolase 4 9 Activities
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Ectonucleoside triphosphate diphosphohydrolase 3 108 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: 375.28 | Molecular Weight (Monoisotopic): 375.0944 | AlogP: -1.38 | #Rotatable Bonds: 5 |
| Polar Surface Area: 163.29 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.23 | CX Basic pKa: 3.64 | CX LogP: -3.54 | CX LogD: -4.81 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.46 | Np Likeness Score: 0.85 |
References
| 1. Gillerman I, Lecka J, Simhaev L, Munkonda MN, Fausther M, Martín-Satué M, Senderowitz H, Sévigny J, Fischer B.. (2014) 2-Hexylthio-β,γ-CH2-ATP is an effective and selective NTPDase2 inhibitor., 57 (14): [PMID:24972256] [10.1021/jm401933c] |
Source
Source(1):