| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA137685
Max Phase: Preclinical
Molecular Formula: C23H23F3O2S
Molecular Weight: 420.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(C)(C)c2cc(/C(=C/c3ccc(C(=O)O)cc3)C(F)(F)F)ccc2S1
Standard InChI: InChI=1S/C23H23F3O2S/c1-21(2)13-22(3,4)29-19-10-9-16(12-18(19)21)17(23(24,25)26)11-14-5-7-15(8-6-14)20(27)28/h5-12H,13H2,1-4H3,(H,27,28)/b17-11-
Standard InChI Key: SYIQGBTULWYEQG-BOPFTXTBSA-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: 420.50 | Molecular Weight (Monoisotopic): 420.1371 | AlogP: 7.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.08 | CX Basic pKa: | CX LogP: 6.72 | CX LogD: 3.61 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -0.08 |
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):