| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3212936
Max Phase: Preclinical
Molecular Formula: C23H25BrN2O6
Molecular Weight: 505.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2c(C/C(C)=N/O)c(Br)c(OC)c(O)c12
Standard InChI: InChI=1S/C23H25BrN2O6/c1-6-32-23(28)17-13(3)26(14-7-9-15(30-4)10-8-14)20-16(11-12(2)25-29)19(24)22(31-5)21(27)18(17)20/h7-10,27,29H,6,11H2,1-5H3/b25-12+
Standard InChI Key: ZDSMTFUXXUYCSA-BRJLIKDPSA-N
Associated Targets(Human)
Mothers against decapentaplegic homolog 3 68039 Activities
Associated Targets(non-human)
Inositol monophosphatase 1 16203 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: 505.37 | Molecular Weight (Monoisotopic): 504.0896 | AlogP: 4.99 | #Rotatable Bonds: 7 |
| Polar Surface Area: 102.51 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.00 | CX Basic pKa: 1.44 | CX LogP: 4.64 | CX LogD: 4.54 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.20 | Np Likeness Score: -0.29 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):