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ID: ALA4167544
Max Phase: Preclinical
Molecular Formula: C29H25BrN2O4
Molecular Weight: 545.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCC(=O)c3cccc(Br)c3)c2)cc1
Standard InChI: InChI=1S/C29H25BrN2O4/c1-35-26-10-8-23(9-11-26)29(34)32(18-21-12-14-31-15-13-21)19-22-4-2-7-27(16-22)36-20-28(33)24-5-3-6-25(30)17-24/h2-17H,18-20H2,1H3
Standard InChI Key: GRYUVOXTCCCSCZ-UHFFFAOYSA-N
Associated Targets(Human)
KMS-11 183 Activities
Glucose transporter 14755 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: 545.43 | Molecular Weight (Monoisotopic): 544.0998 | AlogP: 5.96 | #Rotatable Bonds: 10 |
| Polar Surface Area: 68.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.02 | CX LogP: 5.19 | CX LogD: 5.19 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.23 | Np Likeness Score: -1.33 |
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):