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ID: ALA4578381
Max Phase: Preclinical
Molecular Formula: C25H24N4O2
Molecular Weight: 412.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(n3cc(-c4ccccc4)c4c(Nc5ccccc5)ncnc43)C[C@@H]12
Standard InChI: InChI=1S/C25H24N4O2/c1-15-19-12-25(19,22(31)21(15)30)29-13-18(16-8-4-2-5-9-16)20-23(26-14-27-24(20)29)28-17-10-6-3-7-11-17/h2-11,13-15,19,21-22,30-31H,12H2,1H3,(H,26,27,28)/t15-,19-,21+,22+,25+/m0/s1
Standard InChI Key: OLGBAZTXCHENFM-PIGKDAHTSA-N
Associated Targets(Human)
P2RY11 Tchem Purinergic receptor P2Y11 (134 Activities)
P2RY4 Tchem Pyrimidinergic receptor P2Y4 (598 Activities)
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P2RY2 Tclin Purinergic receptor P2Y2 (1109 Activities)
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P2RY1 Tchem Purinergic receptor P2Y1 (1327 Activities)
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HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
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ADK Tchem Adenosine kinase (1481 Activities)
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Associated Targets(non-human)
F2r Proteinase-activated receptor 1 (2 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 412.49 | Molecular Weight (Monoisotopic): 412.1899 | AlogP: 3.93 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.20 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.23 | CX Basic pKa: 4.89 | CX LogP: 3.81 | CX LogD: 3.80 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: 0.11 |
References
| 1. Toti KS, Osborne D, Ciancetta A, Boison D, Jacobson KA.. (2016) South (S)- and North (N)-Methanocarba-7-Deazaadenosine Analogues as Inhibitors of Human Adenosine Kinase., 59 (14): [PMID:27410258] [10.1021/acs.jmedchem.6b00689] |
Source
Source(1):