| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2141205
Max Phase: Preclinical
Molecular Formula: C27H32N4O8
Molecular Weight: 540.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1NC(=O)Cn1c(=O)n(CCC(=O)NCC2CCCO2)c(=O)c2cc(OC)c(OC)cc21
Standard InChI: InChI=1S/C27H32N4O8/c1-36-21-9-5-4-8-19(21)29-25(33)16-31-20-14-23(38-3)22(37-2)13-18(20)26(34)30(27(31)35)11-10-24(32)28-15-17-7-6-12-39-17/h4-5,8-9,13-14,17H,6-7,10-12,15-16H2,1-3H3,(H,28,32)(H,29,33)
Standard InChI Key: ANCPGEAHXCFPOW-UHFFFAOYSA-N
Associated Targets(Human)
Transcriptional regulator ERG 5589 Activities
Parathyroid hormone receptor 47172 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: 540.57 | Molecular Weight (Monoisotopic): 540.2220 | AlogP: 1.51 | #Rotatable Bonds: 11 |
| Polar Surface Area: 139.12 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.13 | CX Basic pKa: | CX LogP: 0.82 | CX LogD: 0.82 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.37 | Np Likeness Score: -1.30 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):