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ID: ALA5270058
Max Phase: Preclinical
Molecular Formula: C27H30N4O5S
Molecular Weight: 522.63
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(C)Cc2nc(N3CCC(C(=O)NS(=O)(=O)Cc4ccccc4)CC3)c(C#N)cc2C1
Standard InChI: InChI=1S/C27H30N4O5S/c1-3-36-27(33)23-15-21-14-22(16-28)25(29-24(21)13-18(23)2)31-11-9-20(10-12-31)26(32)30-37(34,35)17-19-7-5-4-6-8-19/h4-8,14,20H,3,9-13,15,17H2,1-2H3,(H,30,32)
Standard InChI Key: NLJJBXZIVNGFNU-UHFFFAOYSA-N
Associated Targets(Human)
Homo sapiens (32628 Activities)
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 522.63 | Molecular Weight (Monoisotopic): 522.1937 | AlogP: 2.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 129.46 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.98 | CX Basic pKa: 1.96 | CX LogP: 3.32 | CX LogD: 2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.55 | Np Likeness Score: -1.15 |
References
| 1. Kong D, Xue T, Guo B, Cheng J, Liu S, Wei J, Lu Z, Liu H, Gong G, Lan T, Hu W, Hu W, Yang Y.. (2019) Optimization of P2Y12 Antagonist Ethyl 6-(4-((Benzylsulfonyl)carbamoyl)piperidin-1-yl)-5-cyano-2-methylnicotinate (AZD1283) Led to the Discovery of an Oral Antiplatelet Agent with Improved Druglike Properties., 62 (6.0): [PMID:30843696] [10.1021/acs.jmedchem.8b01971] |
Source
Source(1):