ID: ALA3245758
Chembl Id: CHEMBL3245758
PubChem CID: 90672309
Max Phase: Preclinical
Molecular Formula: C16H20O4
Molecular Weight: 276.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC1(CCC(=O)O)Cc2ccc(OC)cc2C1=O
Standard InChI: InChI=1S/C16H20O4/c1-3-7-16(8-6-14(17)18)10-11-4-5-12(20-2)9-13(11)15(16)19/h4-5,9H,3,6-8,10H2,1-2H3,(H,17,18)
Standard InChI Key: VYNYYYAKTGAIMG-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: 276.33 | Molecular Weight (Monoisotopic): 276.1362 | AlogP: 3.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.98 | CX Basic pKa: ┄ | CX LogP: 3.24 | CX LogD: 0.07 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.87 | Np Likeness Score: 0.56 |
| 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] |
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