| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA136050
Max Phase: Preclinical
Molecular Formula: C21H19F3O2S
Molecular Weight: 392.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCSc2ccc(/C(=C/c3ccc(C(=O)O)cc3)C(F)(F)F)cc21
Standard InChI: InChI=1S/C21H19F3O2S/c1-20(2)9-10-27-18-8-7-15(12-17(18)20)16(21(22,23)24)11-13-3-5-14(6-4-13)19(25)26/h3-8,11-12H,9-10H2,1-2H3,(H,25,26)/b16-11-
Standard InChI Key: KDNYHJVBYNMARH-WJDWOHSUSA-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 392.44 | Molecular Weight (Monoisotopic): 392.1058 | AlogP: 6.26 | #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: 6.23 | CX LogD: 3.12 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.63 | Np Likeness Score: -0.14 |
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):