ID: ALA4442941
Cas Number: 26370-28-5
PubChem CID: 11196
Max Phase: Preclinical
Molecular Formula: C9H14O
Molecular Weight: 138.21
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCC=CCCC=CC=O
Standard InChI: InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3
Standard InChI Key: HZYHMHHBBBSGHB-UHFFFAOYSA-N
Molfile:
RDKit 2D
10 9 0 0 0 0 0 0 0 0999 V2000
18.7830 -23.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4908 -23.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1989 -23.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9111 -23.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6191 -23.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3272 -23.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0353 -23.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7475 -23.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4555 -23.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1636 -23.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 3
8 9 1 0
9 10 2 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 138.21 | Molecular Weight (Monoisotopic): 138.1045 | AlogP: 2.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: ┄ | Heavy Atoms: 10 | QED Weighted: 0.25 | Np Likeness Score: 2.58 |
| 1. (2013) Method for treating skin with retinoids and retinoid boosters, |
Source(1):