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ID: ALA4544251
Max Phase: Preclinical
Molecular Formula: C24H21ClN4O2S
Molecular Weight: 464.98
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(Cl)s3)nn2)c1
Standard InChI: InChI=1S/C24H21ClN4O2S/c25-23-6-5-22(32-23)21-14-29(28-27-21)20-12-18(11-19(13-20)24(30)31)16-3-1-15(2-4-16)17-7-9-26-10-8-17/h1-6,11-14,17,26H,7-10H2,(H,30,31)
Standard InChI Key: ULWSPLJNOBISBK-UHFFFAOYSA-N
Associated Targets(Human)
P2RY14 Tchem Purinergic receptor P2Y14 (692 Activities)
P2RY2 Tclin Purinergic receptor P2Y2 (1109 Activities)
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P2RY1 Tchem Purinergic receptor P2Y1 (1327 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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F2R Tclin Proteinase-activated receptor 1 (1799 Activities)
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HRH1 Tclin Histamine H1 receptor (7573 Activities)
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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 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: 464.98 | Molecular Weight (Monoisotopic): 464.1074 | AlogP: 5.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.04 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.85 | CX Basic pKa: 10.07 | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -1.24 |
References
| 1. Junker A, Balasubramanian R, Ciancetta A, Uliassi E, Kiselev E, Martiriggiano C, Trujillo K, Mtchedlidze G, Birdwell L, Brown KA, Harden TK, Jacobson KA.. (2016) Structure-Based Design of 3-(4-Aryl-1H-1,2,3-triazol-1-yl)-Biphenyl Derivatives as P2Y14 Receptor Antagonists., 59 (13): [PMID:27331270] [10.1021/acs.jmedchem.6b00044] |
Source
Source(1):