| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA111508
Max Phase: Preclinical
Molecular Formula: C22H38O5
Molecular Weight: 382.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)C1=C(OC)[C@@H](CO)OC1=O
Standard InChI: InChI=1S/C22H38O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(24)20-21(26-2)19(17-23)27-22(20)25/h19,23H,3-17H2,1-2H3/t19-/m1/s1
Standard InChI Key: LOACEWFPBNGTDM-LJQANCHMSA-N
Associated Targets(Human)
DUSP3 Tchem Dual specificity protein phosphatase 3 (1161 Activities)
HPSE Tchem Heparanase (634 Activities)
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Associated Targets(non-human)
Cdc25b Dual specificity phosphatase Cdc25B (32 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 |
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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: 382.54 | Molecular Weight (Monoisotopic): 382.2719 | AlogP: 4.86 | #Rotatable Bonds: 17 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.61 | CX Basic pKa: | CX LogP: 5.75 | CX LogD: 5.75 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.22 | Np Likeness Score: 0.84 |
References
| 1. Sodeoka M, Sampe R, Kojima S, Baba Y, Usui T, Ueda K, Osada H.. (2001) Synthesis of a tetronic acid library focused on inhibitors of tyrosine and dual-specificity protein phosphatases and its evaluation regarding VHR and cdc25B inhibition., 44 (20): [PMID:11563920] [10.1021/jm0100741] |
| 2. Gozalbes R, Mosulén S, Ortí L, Rodríguez-Díaz J, Carbajo RJ, Melnyk P, Pineda-Lucena A.. (2013) Hit identification of novel heparanase inhibitors by structure- and ligand-based approaches., 21 (7): [PMID:23415087] [10.1016/j.bmc.2013.01.033] |
| 3. Fu K, Bai Z, Chen L, Ye W, Wang M, Hu J, Liu C, Zhou W.. (2020) Antitumor activity and structure-activity relationship of heparanase inhibitors: Recent advances., 193 [PMID:32222663] [10.1016/j.ejmech.2020.112221] |
Source
Source(1):