| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4171639
Max Phase: Preclinical
Molecular Formula: C29H27BrN2O3
Molecular Weight: 531.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(Br)cc3)c2)cc1
Standard InChI: InChI=1S/C29H27BrN2O3/c1-34-27-11-7-25(8-12-27)29(33)32(20-23-13-16-31-17-14-23)21-24-3-2-4-28(19-24)35-18-15-22-5-9-26(30)10-6-22/h2-14,16-17,19H,15,18,20-21H2,1H3
Standard InChI Key: AQFNIDGAEDENIM-UHFFFAOYSA-N
Associated Targets(Human)
KMS-11 183 Activities
Glucose transporter 14755 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 531.45 | Molecular Weight (Monoisotopic): 530.1205 | AlogP: 6.32 | #Rotatable Bonds: 10 |
| Polar Surface Area: 51.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.02 | CX LogP: 5.97 | CX LogD: 5.97 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.24 | Np Likeness Score: -1.15 |
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):