ID: ALA1765816
Chembl Id: CHEMBL1765816
PubChem CID: 52936333
Max Phase: Preclinical
Molecular Formula: C17H15NO3
Molecular Weight: 281.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)c1ccc(-c2cc3cc(O)ccc3oc2=O)cc1
Standard InChI: InChI=1S/C17H15NO3/c1-18(2)13-5-3-11(4-6-13)15-10-12-9-14(19)7-8-16(12)21-17(15)20/h3-10,19H,1-2H3
Standard InChI Key: IWNNQXCQCFPZRT-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: 281.31 | Molecular Weight (Monoisotopic): 281.1052 | AlogP: 3.23 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.88 | CX Basic pKa: 3.95 | CX LogP: 3.26 | CX LogD: 3.24 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.73 | Np Likeness Score: -0.12 |
| 1. Wang C, Wu C, Zhu J, Miller RH, Wang Y.. (2011) Design, synthesis, and evaluation of coumarin-based molecular probes for imaging of myelination., 54 (7): [PMID:21391687] [10.1021/jm101489w] |
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