| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5184747
Max Phase: Preclinical
Molecular Formula: C35H40N2O7
Molecular Weight: 600.71
Associated Items:
Representations
Canonical SMILES: C#CCCCC(=O)OC(C)(C)C1CCC2(CO2)C(OC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2ccccc2)C1
Standard InChI: InChI=1S/C35H40N2O7/c1-4-5-7-16-31(38)44-34(2,3)26-17-18-35(23-42-35)30(20-26)43-33(40)37-29(32(39)41-22-24-12-8-6-9-13-24)19-25-21-36-28-15-11-10-14-27(25)28/h1,6,8-15,21,26,29-30,36H,5,7,16-20,22-23H2,2-3H3,(H,37,40)/t26?,29-,30?,35?/m0/s1
Standard InChI Key: OUZLIMFGHKWCDE-JATRMUIPSA-N
Associated Targets(Human)
Phosphoglycerate mutase 1 143 Activities
MDA-MB-231 73002 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: | 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: 600.71 | Molecular Weight (Monoisotopic): 600.2836 | AlogP: 5.61 | #Rotatable Bonds: 12 |
| Polar Surface Area: 119.25 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.35 | CX Basic pKa: | CX LogP: 5.90 | CX LogD: 5.90 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.09 | Np Likeness Score: 0.51 |
References
| 1. Hiesinger K, Dar'in D, Proschak E, Krasavin M.. (2021) Spirocyclic Scaffolds in Medicinal Chemistry., 64 (1.0): [PMID:33381970] [10.1021/acs.jmedchem.0c01473] |
Source
Source(1):