| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1762504
Max Phase: Preclinical
Molecular Formula: C22H21Cl3N4O2
Molecular Weight: 479.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2c(Cl)cc(Cl)cc21
Standard InChI: InChI=1S/C22H21Cl3N4O2/c1-2-9-28-19(8-5-14-3-6-15(23)7-4-14)26-27-20(28)12-29-18-11-16(24)10-17(25)22(18)31-13-21(29)30/h3-4,6-7,10-11H,2,5,8-9,12-13H2,1H3
Standard InChI Key: XMXPDOACJPQJLR-UHFFFAOYSA-N
Associated Targets(Human)
Sodium/glucose cotransporter 2 2000 Activities
Liver microsomes 16955 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Sodium/glucose cotransporter 1 1526 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Sodium/myo-inositol cotransporter 2 4 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Liver microsomes 8692 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 479.80 | Molecular Weight (Monoisotopic): 478.0730 | AlogP: 5.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 60.25 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.23 | CX LogP: 4.65 | CX LogD: 4.65 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -1.35 |
References
| 1. Li AR, Zhang J, Greenberg J, Lee T, Liu J.. (2011) Discovery of non-glucoside SGLT2 inhibitors., 21 (8): [PMID:21398124] [10.1016/j.bmcl.2011.02.056] |
Source
Source(1):