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ID: ALA5073093
Max Phase: Preclinical
Molecular Formula: C23H20ClN5O5S
Molecular Weight: 513.96
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3ccsn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
Standard InChI: InChI=1S/C23H20ClN5O5S/c1-14(20(30)31)12-29-22(32)26-21(28(23(29)33)13-15-2-4-16(24)5-3-15)25-17-6-8-18(9-7-17)34-19-10-11-35-27-19/h2-11,14H,12-13H2,1H3,(H,30,31)(H,25,26,32)/t14-/m0/s1
Standard InChI Key: WRXULZQMXCQLIN-AWEZNQCLSA-N
Associated Targets(Human)
P2RX3 Tclin P2X purinoceptor 3 (1991 Activities)
P2RX1 Tchem P2X purinoceptor 1 (328 Activities)
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P2RX2 Tchem P2X purinoceptor 2 (190 Activities)
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P2RX4 Tchem P2X purinoceptor 4 (516 Activities)
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P2RX7 Tchem P2X purinoceptor 7 (5534 Activities)
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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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P2rx3 P2X purinoceptor 3 (632 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: 513.96 | Molecular Weight (Monoisotopic): 513.0874 | AlogP: 3.24 | #Rotatable Bonds: 8 |
| Polar Surface Area: 131.57 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.68 | CX Basic pKa: | CX LogP: 5.13 | CX LogD: 1.79 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.37 | Np Likeness Score: -1.06 |
References
| 1. Kai H, Horiguchi T, Kameyma T, Onodera N, Itoh N, Fujii Y, Ichihashi Y, Hirai K, Shintani T, Nakamura K, Minami K, Kasai E, Yoneda S, Murakami Y, Ogawa H, Sekimoto R, Shinohara S, Yoshida O, Kurose N.. (2021) Discovery of clinical candidate Sivopixant (S-600918): Lead optimization of dioxotriazine derivatives as selective P2X3 receptor antagonists., 52 [PMID:34587541] [10.1016/j.bmcl.2021.128384] |
Source
Source(1):