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ID: ALA4530091
Max Phase: Preclinical
Molecular Formula: C18H11Cl2N5S
Molecular Weight: 400.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Clc1cccc(CNc2nc(C#Cc3ccc(Cl)s3)nc3[nH]cnc23)c1
Standard InChI: InChI=1S/C18H11Cl2N5S/c19-12-3-1-2-11(8-12)9-21-17-16-18(23-10-22-16)25-15(24-17)7-5-13-4-6-14(20)26-13/h1-4,6,8,10H,9H2,(H2,21,22,23,24,25)
Standard InChI Key: YLUPQKCHATVQQM-UHFFFAOYSA-N
Associated Targets(Human)
Alpha-2b adrenergic receptor 4412 Activities
Adenosine A3 receptor 15931 Activities
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Adenosine A2a receptor 16305 Activities
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Adenosine A1 receptor 17603 Activities
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Associated Targets(non-human)
Sigma intracellular receptor 2 922 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: 400.29 | Molecular Weight (Monoisotopic): 399.0112 | AlogP: 4.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.68 | CX Basic pKa: 3.48 | CX LogP: 5.39 | CX LogD: 5.39 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: -1.17 |
References
| 1. Yu J, Mannes P, Jung YH, Ciancetta A, Bitant A, Lieberman DI, Khaznadar S, Auchampach JA, Gao ZG, Jacobson KA.. (2018) Structure activity relationship of 2-arylalkynyl-adenine derivatives as human A3 adenosine receptor antagonists., 9 (11): [PMID:30568760] [10.1039/C8MD00317C] |
Source
Source(1):