| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA237509
Max Phase: Preclinical
Molecular Formula: C29H24O7
Molecular Weight: 484.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCCOc1ccccc1/C=C/c1c(C(=O)O)c(OC)cc2c1C(=O)c1c(OC)cccc1C2=O
Standard InChI: InChI=1S/C29H24O7/c1-4-5-15-36-21-11-7-6-9-17(21)13-14-18-24-20(16-23(35-3)26(18)29(32)33)27(30)19-10-8-12-22(34-2)25(19)28(24)31/h4,6-14,16H,1,5,15H2,2-3H3,(H,32,33)/b14-13+
Standard InChI Key: IHWDTEBMQLFNTD-BUHFOSPRSA-N
Associated Targets(Human)
Glucose-6-phosphate translocase 25 Activities
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: 484.50 | Molecular Weight (Monoisotopic): 484.1522 | AlogP: 5.30 | #Rotatable Bonds: 9 |
| Polar Surface Area: 99.13 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.00 | CX Basic pKa: | CX LogP: 5.46 | CX LogD: 1.99 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.20 | Np Likeness Score: 0.61 |
References
| 1. Lee TS, Das A, Khosla C.. (2007) Structure-activity relationships of semisynthetic mumbaistatin analogs., 15 (15): [PMID:17524653] [10.1016/j.bmc.2007.05.019] |
Source
Source(1):