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ID: ALA3109016
Max Phase: Preclinical
Molecular Formula: C25H29NO5
Molecular Weight: 423.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc2c1c(Cc1ccc(C3CC3)cc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C25H29NO5/c1-14-3-2-4-19-21(14)18(11-15-5-7-16(8-6-15)17-9-10-17)12-26(19)25-24(30)23(29)22(28)20(13-27)31-25/h2-8,12,17,20,22-25,27-30H,9-11,13H2,1H3/t20-,22-,23+,24-,25-/m1/s1
Standard InChI Key: PGWYHQLQLNCJMZ-PRDVQWLOSA-N
Associated Targets(Human)
Sodium/glucose cotransporter 1 1526 Activities
Sodium/glucose cotransporter 2 2000 Activities
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Associated Targets(non-human)
Solute carrier family 2, facilitated glucose transporter member 1 20 Activities
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Rattus norvegicus 775804 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 423.51 | Molecular Weight (Monoisotopic): 423.2046 | AlogP: 2.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.36 | CX Basic pKa: | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: 0.76 |
References
| 1. Nomura S, Yamamoto Y, Matsumura Y, Ohba K, Sakamaki S, Kimata H, Nakayama K, Kuriyama C, Matsushita Y, Ueta K, Tsuda-Tsukimoto M.. (2014) Novel Indole-N-glucoside, TA-1887 As a Sodium Glucose Cotransporter 2 Inhibitor for Treatment of Type 2 Diabetes., 5 (1): [PMID:24900773] [10.1021/ml400339b] |
Source
Source(1):