ID: ALA4296916
Chembl Id: CHEMBL4296916
Cas Number: 36284-37-4
PubChem CID: 48704
Max Phase: Preclinical
Molecular Formula: C20H23NO4
Molecular Weight: 341.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3
Standard InChI: InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3
Standard InChI Key: QELDJEKNFOQJOY-UHFFFAOYSA-N
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| Natural Product: Yes | 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 |
| 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: 341.41 | Molecular Weight (Monoisotopic): 341.1627 | AlogP: 3.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.50 | CX Basic pKa: 7.07 | CX LogP: 2.92 | CX LogD: 2.75 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.93 | Np Likeness Score: 1.47 |
| 1. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH NCI Natural Product Set III, [10.6019/CHEMBL4296183] |
| 2. (2016) Compositions and methods relating to inhibiting serine hyrdoxymethyltransferase 2 activity, |
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