ID: ALA3245756
Chembl Id: CHEMBL3245756
PubChem CID: 90672307
Max Phase: Preclinical
Molecular Formula: C16H18O5
Molecular Weight: 290.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC1(CCC(=O)O)Cc2cc3c(cc2C1=O)OCO3
Standard InChI: InChI=1S/C16H18O5/c1-2-4-16(5-3-14(17)18)8-10-6-12-13(21-9-20-12)7-11(10)15(16)19/h6-7H,2-5,8-9H2,1H3,(H,17,18)
Standard InChI Key: LYIDLOABLPNLRK-UHFFFAOYSA-N
| 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: 290.31 | Molecular Weight (Monoisotopic): 290.1154 | AlogP: 2.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.83 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.68 | CX Basic pKa: ┄ | CX LogP: 3.02 | CX LogD: -0.29 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.90 | Np Likeness Score: 0.95 |
| 1. Witiak DT, Kakodkar SV, Johnson TP, Baldwin JR, Rahwan RG.. (1979) 2-Indanpropionic acids: structural leads for prostaglandin F2alpha antagonist development., 22 (1): [PMID:423186] [10.1021/jm00187a017] |
Source(1):
