ID: ALA4462817
Chembl Id: CHEMBL4462817
PubChem CID: 155529554
Max Phase: Preclinical
Molecular Formula: C21H34O3
Molecular Weight: 334.50
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Standard InChI: InChI=1S/C21H34O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h13-19,23-24H,4-11H2,1-3H3/t13?,14-,15+,16-,17+,18+,19+,20+,21-/m1/s1
Standard InChI Key: QIVOTMOKECOCJC-LADHPDPGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 334.50 | Molecular Weight (Monoisotopic): 334.2508 | AlogP: 3.57 | #Rotatable Bonds: 1 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: 2.67 |
| 1. (2016) Compositions and methods relating to inhibiting serine hyrdoxymethyltransferase 2 activity, |
Source(1):
