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ID: ALA4280412
Max Phase: Preclinical
Molecular Formula: C24H49N5O11P2
Molecular Weight: 443.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CC.CCN(CC)CC.CO/N=c1/ccn([C@]23C[C@H]2[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]1
Standard InChI: InChI=1S/C12H19N3O11P2.2C6H15N/c1-24-14-8-2-3-15(11(18)13-8)12-4-7(12)6(9(16)10(12)17)5-25-28(22,23)26-27(19,20)21;2*1-4-7(5-2)6-3/h2-3,6-7,9-10,16-17H,4-5H2,1H3,(H,22,23)(H,13,14,18)(H2,19,20,21);2*4-6H2,1-3H3/t6-,7-,9+,10+,12+;;/m0../s1
Standard InChI Key: BEBHONXRONOFAY-URPMWVTJSA-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)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 443.24 | Molecular Weight (Monoisotopic): 443.0495 | AlogP: -2.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 213.13 | Molecular Species: ACID | HBA: 10 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.78 | CX Basic pKa: | CX LogP: -2.44 | CX LogD: -7.50 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.20 | Np Likeness Score: 1.13 |
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):