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ID: ALA5279298
Max Phase: Preclinical
Molecular Formula: C23H31N5O6
Molecular Weight: 383.50
Associated Items:
Representations
Canonical SMILES: COCCCN1CCC(c2nnc(-c3nn(C(C)C)c4ccccc34)o2)CC1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C21H29N5O2.C2H2O4/c1-15(2)26-18-8-5-4-7-17(18)19(24-26)21-23-22-20(28-21)16-9-12-25(13-10-16)11-6-14-27-3;3-1(4)2(5)6/h4-5,7-8,15-16H,6,9-14H2,1-3H3;(H,3,4)(H,5,6)
Standard InChI Key: XHXCJKNEBFAUSE-UHFFFAOYSA-N
Associated Targets(Human)
HTR4 Tclin Serotonin 4 (5-HT4) receptor (2068 Activities)
KCNH2 Tclin HERG (29587 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)
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SLC22A6 Tclin Solute carrier family 22 member 6 (265 Activities)
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SLC22A8 Tclin Solute carrier family 22 member 8 (241 Activities)
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SLC22A1 Tchem Solute carrier family 22 member 1 (646 Activities)
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SLC22A2 Tchem Solute carrier family 22 member 2 (261 Activities)
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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)
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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Htr4 Serotonin 4 (5-HT4) receptor (653 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: 383.50 | Molecular Weight (Monoisotopic): 383.2321 | AlogP: 3.88 | #Rotatable Bonds: 7 |
| Polar Surface Area: 69.21 | Molecular Species: BASE | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.86 | CX LogP: 2.21 | CX LogD: 0.74 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: -1.51 |
References
| 1. Nirogi R, Mohammed AR, Shinde AK, Gagginapally SR, Kancharla DM, Ravella SR, Bogaraju N, Middekadi VR, Subramanian R, Palacharla RC, Benade V, Muddana N, Abraham R, Medapati RB, Thentu JB, Mekala VR, Petlu S, Lingavarapu BB, Yarra S, Kagita N, Goyal VK, Pandey SK, Jasti V.. (2021) Discovery and Preclinical Characterization of Usmarapride (SUVN-D4010): A Potent, Selective 5-HT4 Receptor Partial Agonist for the Treatment of Cognitive Deficits Associated with Alzheimer's Disease., 64 (15.0): [PMID:34251799] [10.1021/acs.jmedchem.1c00703] |
Source
Source(1):