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ID: ALA3314937
Max Phase: Preclinical
Molecular Formula: C24H26N5O7P
Molecular Weight: 527.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(N(Cc4ccccc4)Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C24H26N5O7P/c30-20-18(13-35-37(32,33)34)36-24(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,(H2,32,33,34)/t18-,20-,21-,24-/m1/s1
Standard InChI Key: RIBKOHFWGDNUSH-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: 527.47 | Molecular Weight (Monoisotopic): 527.1570 | AlogP: 1.76 | #Rotatable Bonds: 9 |
| Polar Surface Area: 163.29 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.22 | CX Basic pKa: 3.49 | CX LogP: 0.00 | CX LogD: -1.36 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.23 | Np Likeness Score: 0.40 |
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):