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ID: ALA4164091
Max Phase: Preclinical
Molecular Formula: C13H14N2O
Molecular Weight: 214.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1cccc(CNCc2ccncc2)c1
Standard InChI: InChI=1S/C13H14N2O/c16-13-3-1-2-12(8-13)10-15-9-11-4-6-14-7-5-11/h1-8,15-16H,9-10H2
Standard InChI Key: RSXSJMSASXLVOY-UHFFFAOYSA-N
Associated Targets(Human)
Glucose transporter 14755 Activities
Solute carrier family 2, facilitated glucose transporter member 4 396 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Solute carrier family 2, facilitated glucose transporter member 8 5 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: 214.27 | Molecular Weight (Monoisotopic): 214.1106 | AlogP: 2.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 45.15 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.43 | CX Basic pKa: 7.75 | CX LogP: 1.57 | CX LogD: 1.21 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.82 | Np Likeness Score: -0.62 |
References
| 1. Wei C, Bajpai R, Sharma H, Heitmeier M, Jain AD, Matulis SM, Nooka AK, Mishra RK, Hruz PW, Schiltz GE, Shanmugam M.. (2017) Development of GLUT4-selective antagonists for multiple myeloma therapy., 139 [PMID:28837922] [10.1016/j.ejmech.2017.08.029] |
Source
Source(1):