ID: ALA5270975
Chembl Id: CHEMBL5270975
Max Phase: Preclinical
Molecular Formula: C29H27NO2
Molecular Weight: 421.54
Associated Items:
Canonical SMILES: C[C@@H](C(=O)O)N(C/C=C/c1cccc2ccccc12)C/C=C/c1cccc2ccccc12
Standard InChI: InChI=1S/C29H27NO2/c1-22(29(31)32)30(20-8-16-25-14-6-12-23-10-2-4-18-27(23)25)21-9-17-26-15-7-13-24-11-3-5-19-28(24)26/h2-19,22H,20-21H2,1H3,(H,31,32)/b16-8+,17-9+/t22-/m0/s1
Standard InChI Key: YOHSMGAVJHNCMV-MPHNEHSDSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 421.54 | Molecular Weight (Monoisotopic): 421.2042 | AlogP: 6.49 | #Rotatable Bonds: 8 |
| Polar Surface Area: 40.54 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.76 | CX Basic pKa: 9.23 | CX LogP: 4.16 | CX LogD: 4.15 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.35 | Np Likeness Score: -0.20 |
| 1. Skácel J, Slusher BS, Tsukamoto T.. (2021) Small Molecule Inhibitors Targeting Biosynthesis of Ceramide, the Central Hub of the Sphingolipid Network., 64 (1.0): [PMID:33395289] [10.1021/acs.jmedchem.0c01664] |
Source(1):
