ID: ALA4541313
Chembl Id: CHEMBL4541313
PubChem CID: 155551299
Max Phase: Preclinical
Molecular Formula: C36H58O11
Molecular Weight: 666.85
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@H]2[C@@H]1O
Standard InChI: InChI=1S/C36H58O11/c1-31(2)11-13-36(30(45)47-29-26(42)25(41)24(40)20(16-37)46-29)14-12-34(5)18(23(36)28(31)44)7-8-22-32(3)15-19(39)27(43)33(4,17-38)21(32)9-10-35(22,34)6/h7,19-29,37-44H,8-17H2,1-6H3/t19-,20-,21?,22?,23+,24-,25+,26-,27+,28+,29+,32+,33-,34-,35-,36+/m1/s1
Standard InChI Key: CMZFNIMQBCBHEX-UXMVMDMOSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 666.85 | Molecular Weight (Monoisotopic): 666.3979 | AlogP: 1.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 197.37 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.17 | CX Basic pKa: | CX LogP: 0.82 | CX LogD: 0.82 |
| Aromatic Rings: 0 | Heavy Atoms: 47 | QED Weighted: 0.16 | Np Likeness Score: 2.96 |
| 1. (2017) Synaptojanin-2 inhibitors for use in the treatment of cancer, |
| 2. (2015) Synaptojanin-2 inhibitors and uses thereof, |
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