ID: ALA4443961
Chembl Id: CHEMBL4443961
PubChem CID: 155516661
Max Phase: Preclinical
Molecular Formula: C19H22O4
Molecular Weight: 314.38
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)CC(c1c(O)c2ccccc2oc1=O)C1CCCCC1
Standard InChI: InChI=1S/C19H22O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h5-6,9-10,13,15,21H,2-4,7-8,11H2,1H3
Standard InChI Key: QKXHRCMLGUIDFX-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: 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: 314.38 | Molecular Weight (Monoisotopic): 314.1518 | AlogP: 4.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.51 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.69 | CX Basic pKa: ┄ | CX LogP: 3.21 | CX LogD: 1.52 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: 0.48 |
| 1. Xing H, Houston SD, Chen X, Jin DY, Savage GP, Tie JK, Williams CM.. (2019) Determining the necessity of phenyl ring π-character in warfarin., 29 (15): [PMID:31147103] [10.1016/j.bmcl.2019.05.039] |
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