ID: ALA4467655
Chembl Id: CHEMBL4467655
PubChem CID: 155532635
Max Phase: Preclinical
Molecular Formula: C30H32O12
Molecular Weight: 584.57
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]1O)C3(COC(=O)c1ccccc1)C(=O)O2
Standard InChI: InChI=1S/C30H32O12/c1-28-13-19(31)18-12-30(28,29(18,27(37)42-28)15-39-25(36)17-10-6-3-7-11-17)41-26-23(34)22(33)21(32)20(40-26)14-38-24(35)16-8-4-2-5-9-16/h2-11,18-23,26,31-34H,12-15H2,1H3/t18-,19+,20+,21+,22-,23+,26-,28+,29?,30-/m0/s1
Standard InChI Key: ZHQGREQIJCCKHT-YRISMLOKSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 584.57 | Molecular Weight (Monoisotopic): 584.1894 | AlogP: 0.35 | #Rotatable Bonds: 8 |
| Polar Surface Area: 178.28 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.21 | CX Basic pKa: | CX LogP: 1.38 | CX LogD: 1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.25 | Np Likeness Score: 1.51 |
| 1. (2015) Synaptojanin-2 inhibitors and uses thereof, |
Source(1):
