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ID: ALA4287231
Max Phase: Preclinical
Molecular Formula: C39H75N8O19P3
Molecular Weight: 749.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CO/N=c1/ccn([C@]23C[C@H]2[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]3O)c(=O)[nH]1
Standard InChI: InChI=1S/C21H30N5O19P3.3C6H15N/c1-40-24-12-2-5-26(20(33)22-12)21-6-10(21)9(14(28)17(21)31)7-41-46(34,35)44-48(38,39)45-47(36,37)42-8-11-15(29)16(30)18(43-11)25-4-3-13(27)23-19(25)32;3*1-4-7(5-2)6-3/h2-5,9-11,14-18,28-31H,6-8H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H,22,24,33)(H,23,27,32);3*4-6H2,1-3H3/t9-,10-,11+,14+,15+,16+,17+,18+,21+;;;/m0.../s1
Standard InChI Key: ADIXHMDTWHRIAD-WLPZOIQBSA-N
Associated Targets(Human)
P2RY6 Tchem Pyrimidinergic receptor P2Y6 (717 Activities)
P2RY1 Tchem Purinergic receptor P2Y1 (1327 Activities)
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P2RY2 Tclin Purinergic receptor P2Y2 (1109 Activities)
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P2RY4 Tchem Pyrimidinergic receptor P2Y4 (598 Activities)
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P2RY11 Tchem Purinergic receptor P2Y11 (134 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: 749.41 | Molecular Weight (Monoisotopic): 749.0748 | AlogP: -3.76 | #Rotatable Bonds: 13 |
| Polar Surface Area: 353.21 | Molecular Species: ACID | HBA: 19 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 24 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: | CX LogP: -4.38 | CX LogD: -11.53 |
| Aromatic Rings: 2 | Heavy Atoms: 48 | QED Weighted: 0.07 | Np Likeness Score: 1.08 |
References
| 1. Toti KS, Jain S, Ciancetta A, Balasubramanian R, Chakraborty S, Surujdin R, Shi ZD, Jacobson KA.. (2017) Pyrimidine Nucleotides Containing a (S)-Methanocarba Ring as P2Y6 Receptor Agonists., 8 (10): [PMID:29423136] [10.1039/C7MD00397H] |
Source
Source(1):