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ID: ALA5176104
Max Phase: Preclinical
Molecular Formula: C24H30N8O5
Molecular Weight: 510.56
Associated Items:
Representations
Canonical SMILES: N=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)NC(=N)N3C[C@H](NC(=O)c4cccc5c4CCCC5)C(O)(O)[C@]23N1
Standard InChI: InChI=1S/C24H30N8O5/c25-21-29-19-15(10-31-17(33)8-9-18(31)34)27-22(26)32-11-16(24(36,37)23(19,32)30-21)28-20(35)14-7-3-5-12-4-1-2-6-13(12)14/h3,5,7,15-16,19,36-37H,1-2,4,6,8-11H2,(H2,26,27)(H,28,35)(H3,25,29,30)/t15-,16-,19-,23-/m0/s1
Standard InChI Key: OZAUCXKCFJDDRB-YZQOHXRLSA-N
Associated Targets(Human)
SCN9A Tclin Sodium channel protein type IX alpha subunit (8393 Activities)
SCN4A Tclin Sodium channel protein type IV alpha subunit (583 Activities)
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SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)
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SCN1A Tclin Sodium channel protein type I alpha subunit (483 Activities)
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SCN2A Tclin Sodium channel protein type II alpha subunit (504 Activities)
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SCN3A Tclin Sodium channel protein type III alpha subunit (275 Activities)
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SCN8A Tclin Sodium channel protein type VIII alpha subunit (249 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 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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SCN7A Tclin Sodium channel protein type VII alpha subunit (136 Activities)
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Associated Targets(non-human)
Scn9a Sodium channel protein type IX alpha subunit (69 Activities)
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Scn9a Sodium channel protein type 9 subunit alpha (111 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: 510.56 | Molecular Weight (Monoisotopic): 510.2339 | AlogP: -2.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 193.97 | Molecular Species: BASE | HBA: 7 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.21 | CX Basic pKa: 8.77 | CX LogP: -0.71 | CX LogD: -2.60 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.17 | Np Likeness Score: 0.40 |
References
| 1. Pajouhesh H, Delwig A, Beckley JT, Klas S, Monteleone D, Zhou X, Luu G, Du Bois J, Hunter JC, Mulcahy JV.. (2022) Discovery of Selective Inhibitors of NaV1.7 Templated on Saxitoxin as Therapeutics for Pain., 13 (11.0): [PMID:36385936] [10.1021/acsmedchemlett.2c00378] |
Source
Source(1):