| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA154770
Max Phase: Preclinical
Molecular Formula: C22H28O
Molecular Weight: 308.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(/C=C/C(C)=C\C=C\c2ccccc2O)C(C)(C)CCC1
Standard InChI: InChI=1S/C22H28O/c1-17(9-7-12-19-11-5-6-13-21(19)23)14-15-20-18(2)10-8-16-22(20,3)4/h5-7,9,11-15,23H,8,10,16H2,1-4H3/b12-7+,15-14+,17-9-
Standard InChI Key: MDXVWFSFQYNBOL-UPLUXJHMSA-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: 308.46 | Molecular Weight (Monoisotopic): 308.2140 | AlogP: 6.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.34 | CX Basic pKa: | CX LogP: 6.12 | CX LogD: 6.11 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: 1.73 |
References
| 1. Dawson MI, Hobbs PD, Chan RL, Chao WR, Fung VA.. (1981) Aromatic retinoic acid analogues. Synthesis and pharmacological activity., 24 (5): [PMID:7241516] [10.1021/jm00137a019] |
Source
Source(1):