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ID: ALA4442951
Max Phase: Preclinical
Molecular Formula: C19H17NO5S
Molecular Weight: 371.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCS(=O)(=O)c1ccc2oc(-c3ccc4c(c3)[C@@H](O)[C@H](O)C=C4)nc2c1
Standard InChI: InChI=1S/C19H17NO5S/c1-2-26(23,24)13-6-8-17-15(10-13)20-19(25-17)12-4-3-11-5-7-16(21)18(22)14(11)9-12/h3-10,16,18,21-22H,2H2,1H3/t16-,18-/m1/s1
Standard InChI Key: HKZZBEHFBMIUKL-SJLPKXTDSA-N
Associated Targets(Human)
UTRN Tchem Utrophin (89 Activities)
UGT1A4 Tbio UDP-glucuronosyltransferases (UGTs) (67 Activities)
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UGT1A4 Tbio UDP-glucuronosyltransferase 1A4 (288 Activities)
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UGT1A9 Tbio UDP-glucuronosyltransferase 1-9 (343 Activities)
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UGT1A3 Tbio UDP-glucuronosyltransferase 1-3 (217 Activities)
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ABCG2 Tchem ATP-binding cassette sub-family G member 2 (4927 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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MAOB Tclin Monoamine oxidase B (8835 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: 371.41 | Molecular Weight (Monoisotopic): 371.0827 | AlogP: 2.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 100.63 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.10 | CX Basic pKa: | CX LogP: 1.72 | CX LogD: 1.72 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -0.54 |
References
| 1. Chatzopoulou M, Claridge TDW, Davies KE, Davies SG, Elsey DJ, Emer E, Fletcher AM, Harriman S, Robinson N, Rowley JA, Russell AJ, Tinsley JM, Weaver R, Wilkinson IVL, Willis NJ, Wilson FX, Wynne GM.. (2020) Isolation, Structural Identification, Synthesis, and Pharmacological Profiling of 1,2-trans-Dihydro-1,2-diol Metabolites of the Utrophin Modulator Ezutromid., 63 (5): [PMID:31599580] [10.1021/acs.jmedchem.9b01547] |
Source
Source(1):