| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2051965
Max Phase: Preclinical
Molecular Formula: C20H28O2
Molecular Weight: 300.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [2H]C([2H])([2H])C1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1([2H])[2H]
Standard InChI: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+/i3D3,10D2
Standard InChI Key: SHGAZHPCJJPHSC-GOWYKSNKSA-N
Associated Targets(non-human)
Ornithine decarboxylase 263 Activities
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: 300.44 | Molecular Weight (Monoisotopic): 300.2089 | AlogP: 5.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.76 | CX Basic pKa: | CX LogP: 5.01 | CX LogD: 2.42 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: 2.31 |
References
| 1. Dawson MI, Hobbs PD, Chan RL, Chao WR.. (1981) Retinoic acid analogues with ring modifications. Synthesis and pharmacological activity., 24 (10): [PMID:7328582] [10.1021/jm00142a018] |
Source
Source(1):