| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA140137
Max Phase: Preclinical
Molecular Formula: C23H26O2S
Molecular Weight: 366.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CC(C)(C)S2
Standard InChI: InChI=1S/C23H26O2S/c1-15(12-16-6-8-17(9-7-16)21(24)25)18-10-11-20-19(13-18)22(2,3)14-23(4,5)26-20/h6-13H,14H2,1-5H3,(H,24,25)/b15-12+
Standard InChI Key: BSFZDTINSFODDJ-NTCAYCPXSA-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: 366.53 | Molecular Weight (Monoisotopic): 366.1654 | AlogP: 6.50 | #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: 4.12 | CX Basic pKa: | CX LogP: 6.36 | CX LogD: 3.27 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: 0.11 |
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):