ID: ALA3338382
Chembl Id: CHEMBL3338382
PubChem CID: 118715255
Max Phase: Preclinical
Molecular Formula: C21H21NO3
Molecular Weight: 335.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1ccc2c(c1)N(CCO)C1=C(C(=O)OC1)C2c1ccccc1
Standard InChI: InChI=1S/C21H21NO3/c1-2-14-8-9-16-17(12-14)22(10-11-23)18-13-25-21(24)20(18)19(16)15-6-4-3-5-7-15/h3-9,12,19,23H,2,10-11,13H2,1H3
Standard InChI Key: KEKFFONSYPZULV-UHFFFAOYSA-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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 335.40 | Molecular Weight (Monoisotopic): 335.1521 | AlogP: 3.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.21 | CX Basic pKa: ┄ | CX LogP: 3.62 | CX LogD: 3.62 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -0.13 |
| 1. Andreoli M, Persico M, Kumar A, Orteca N, Kumar V, Pepe A, Mahalingam S, Alegria AE, Petrella L, Sevciunaite L, Camperchioli A, Mariani M, Di Dato A, Novellino E, Scambia G, Malhotra SV, Ferlini C, Fattorusso C.. (2014) Identification of the first inhibitor of the GBP1:PIM1 interaction. Implications for the development of a new class of anticancer agents against paclitaxel resistant cancer cells., 57 (19): [PMID:25211704] [10.1021/jm5009902] |
Source(1):
