| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3314939
Max Phase: Preclinical
Molecular Formula: C14H23N5O10P2
Molecular Weight: 483.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)c1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C14H23N5O10P2/c1-3-6(2)12-18-8-11(15)16-5-17-13(8)19(12)14-10(21)9(20)7(28-14)4-27-31(25,26)29-30(22,23)24/h5-7,9-10,14,20-21H,3-4H2,1-2H3,(H,25,26)(H2,15,16,17)(H2,22,23,24)/t6?,7-,9-,10-,14-/m1/s1
Standard InChI Key: RLEDPTNRAHYLIB-JBJVTEQASA-N
Associated Targets(Human)
Ectonucleoside triphosphate diphosphohydrolase 2 116 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 483.31 | Molecular Weight (Monoisotopic): 483.0920 | AlogP: -0.23 | #Rotatable Bonds: 8 |
| Polar Surface Area: 232.60 | Molecular Species: ACID | HBA: 12 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.77 | CX Basic pKa: 4.81 | CX LogP: -2.96 | CX LogD: -5.86 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.27 | Np Likeness Score: 0.93 |
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):