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ID: ALA3314936
Max Phase: Preclinical
Molecular Formula: C24H28N5O13P3
Molecular Weight: 687.43
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(N(Cc4ccccc4)Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C24H28N5O13P3/c30-20-18(13-39-44(35,36)42-45(37,38)41-43(32,33)34)40-24(21(20)31)29-15-27-19-22(25-14-26-23(19)29)28(11-16-7-3-1-4-8-16)12-17-9-5-2-6-10-17/h1-10,14-15,18,20-21,24,30-31H,11-13H2,(H,35,36)(H,37,38)(H2,32,33,34)/t18-,20-,21-,24-/m1/s1
Standard InChI Key: BXMQTRMVBJJQCN-UMCMBGNQSA-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: 687.43 | Molecular Weight (Monoisotopic): 687.0896 | AlogP: 2.00 | #Rotatable Bonds: 13 |
| Polar Surface Area: 256.35 | Molecular Species: ACID | HBA: 14 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: 4.48 | CX LogP: -0.90 | CX LogD: -6.08 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.11 | Np Likeness Score: 0.59 |
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):