ID: ALA3609531
Chembl Id: CHEMBL3609531
PubChem CID: 837848
Max Phase: Preclinical
Molecular Formula: C18H14O3
Molecular Weight: 278.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C(=O)Oc2ccc3ccc(O)cc3c2)cc1
Standard InChI: InChI=1S/C18H14O3/c1-12-2-4-14(5-3-12)18(20)21-17-9-7-13-6-8-16(19)10-15(13)11-17/h2-11,19H,1H3
Standard InChI Key: MOTJNZZCJCTOOG-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: 278.31 | Molecular Weight (Monoisotopic): 278.0943 | AlogP: 4.07 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.77 | CX Basic pKa: ┄ | CX LogP: 4.83 | CX LogD: 4.83 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.57 | Np Likeness Score: -0.04 |
| 1. Guo S, Huang W, Zhang J, Wang Y.. (2015) Novel inhibitor against Malassezia globosa LIP1 (SMG1), a potential anti-dandruff target., 25 (17): [PMID:26199121] [10.1016/j.bmcl.2015.07.005] |
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