ID: ALA399324
Cas Number: 5057-98-7
PubChem CID: 2733293
Product Number: I170645, Order Now?
Max Phase: Preclinical
Molecular Formula: C5H10O2
Molecular Weight: 102.13
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O[C@@H]1CCC[C@@H]1O
Standard InChI: InChI=1S/C5H10O2/c6-4-2-1-3-5(4)7/h4-7H,1-3H2/t4-,5+
Standard InChI Key: VCVOSERVUCJNPR-SYDPRGILSA-N
Molfile:
RDKit 2D
7 7 0 0 1 0 0 0 0 0999 V2000
10.2666 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0916 -0.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3484 0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6791 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0141 0.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6779 1.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1334 0.7254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
3 4 1 0
4 5 1 0
5 1 1 0
1 2 1 0
4 6 1 1
3 7 1 1
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 102.13 | Molecular Weight (Monoisotopic): 102.0681 | AlogP: -0.11 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.91 | CX Basic pKa: ┄ | CX LogP: -0.24 | CX LogD: -0.24 |
| Aromatic Rings: ┄ | Heavy Atoms: 7 | QED Weighted: 0.45 | Np Likeness Score: 1.07 |
| 1. Ni N, Choudhary G, Li M, Wang B.. (2008) Pyrogallol and its analogs can antagonize bacterial quorum sensing in Vibrio harveyi., 18 (5): [PMID:18262415] [10.1016/j.bmcl.2008.01.081] |
Source(1):