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ID: ALA3905850
Max Phase: Preclinical
Molecular Formula: C19H26ClN5O3
Molecular Weight: 407.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H](Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12)C1CC1
Standard InChI: InChI=1S/C19H26ClN5O3/c1-8(2)11(9-3-4-9)22-16-12-17(24-18(20)23-16)25(7-21-12)13-10-5-19(10,6-26)15(28)14(13)27/h7-11,13-15,26-28H,3-6H2,1-2H3,(H,22,23,24)/t10-,11-,13-,14+,15+,19+/m1/s1
Standard InChI Key: PSZUVLHNNPZVCD-XRPRFISDSA-N
Associated Targets(Human)
Serotonin 1a (5-HT1a) receptor 14969 Activities
Serotonin 1b (5-HT1b) receptor 2801 Activities
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Serotonin 1d (5-HT1d) receptor 2897 Activities
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Serotonin 1e (5-HT1e) receptor 696 Activities
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Serotonin 4 (5-HT4) receptor 2068 Activities
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Serotonin 6 (5-HT6) receptor 9749 Activities
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Serotonin 7 (5-HT7) receptor 5576 Activities
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Serotonin 3a (5-HT3a) receptor 3366 Activities
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Serotonin 2a (5-HT2a) receptor 14758 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Serotonin 2c (5-HT2c) receptor 11471 Activities
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Adenosine A1 receptor 17603 Activities
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Adenosine A2a receptor 16305 Activities
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Transmembrane domain-containing protein TMIGD3 200 Activities
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Serotonin 5a (5-HT5a) receptor 1433 Activities
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RD 1212 Activities
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Associated Targets(non-human)
Enterovirus A71 1246 Activities
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Vero 76 245 Activities
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Coxsackievirus 559 Activities
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enterovirus D68 324 Activities
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Poliovirus 1 1274 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: 407.90 | Molecular Weight (Monoisotopic): 407.1724 | AlogP: 1.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.32 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.24 | CX Basic pKa: 1.73 | CX LogP: 1.11 | CX LogD: 1.11 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: 0.53 |
References
| 1. Tosh DK, Ciancetta A, Warnick E, Crane S, Gao ZG, Jacobson KA.. (2016) Structure-Based Scaffold Repurposing for G Protein-Coupled Receptors: Transformation of Adenosine Derivatives into 5HT2B/5HT2C Serotonin Receptor Antagonists., 59 (24): [PMID:27933810] [10.1021/acs.jmedchem.6b01183] |
| 2. Tosh DK,Toti KS,Hurst BL,Julander JG,Jacobson KA. (2020) Structure activity relationship of novel antiviral nucleosides against Enterovirus A71., 30 (23): [PMID:33031923] [10.1016/j.bmcl.2020.127599] |
Source
Source(1):