| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA137062
Max Phase: Preclinical
Molecular Formula: C22H21F3O3
Molecular Weight: 390.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(/C=C(/c2ccc3c(c2)C(C)(C)CCO3)C(F)(F)F)cc1
Standard InChI: InChI=1S/C22H21F3O3/c1-21(2)10-11-28-19-9-8-16(13-18(19)21)17(22(23,24)25)12-14-4-6-15(7-5-14)20(26)27-3/h4-9,12-13H,10-11H2,1-3H3/b17-12-
Standard InChI Key: UJDWDWDWRLFPFK-ATVHPVEESA-N
Associated Targets(Human)
HL-60 67320 Activities
Associated Targets(non-human)
Ornithine decarboxylase 263 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 390.40 | Molecular Weight (Monoisotopic): 390.1443 | AlogP: 5.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.89 | CX LogD: 5.89 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.50 | Np Likeness Score: 0.00 |
References
| 1. Spruce LW, Gale JB, Berlin KD, Verma AK, Breitman TR, Ji XH, van der Helm D.. (1991) Novel heteroarotinoids: synthesis and biological activity., 34 (1): [PMID:1992144] [10.1021/jm00105a065] |
Source
Source(1):