| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2368066
Max Phase: Preclinical
Molecular Formula: C20H24O2S
Molecular Weight: 328.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=C\C=C\[C@H]1C[C@@H]1C(=O)O)c1ccc2c(c1)C(C)(C)CCS2
Standard InChI: InChI=1S/C20H24O2S/c1-13(5-4-6-15-11-16(15)19(21)22)14-7-8-18-17(12-14)20(2,3)9-10-23-18/h4-8,12,15-16H,9-11H2,1-3H3,(H,21,22)/b6-4+,13-5+/t15-,16-/m0/s1
Standard InChI Key: JBYUAIVUCGPCAT-ISXJNOANSA-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 |
|---|
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: 328.48 | Molecular Weight (Monoisotopic): 328.1497 | AlogP: 5.14 | #Rotatable Bonds: 4 |
| 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: 4.44 | CX Basic pKa: | CX LogP: 5.01 | CX LogD: 2.15 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: 0.84 |
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):