ID: ALA130572
Chembl Id: CHEMBL130572
PubChem CID: 9952651
Max Phase: Preclinical
Molecular Formula: C25H19NO4
Molecular Weight: 397.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Cc1ccc(Oc2ccc3ccccc3c2)cc1)Nc1ccccc1C(=O)O
Standard InChI: InChI=1S/C25H19NO4/c27-24(26-23-8-4-3-7-22(23)25(28)29)15-17-9-12-20(13-10-17)30-21-14-11-18-5-1-2-6-19(18)16-21/h1-14,16H,15H2,(H,26,27)(H,28,29)
Standard InChI Key: UGBIUKLNGFUBLD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 397.43 | Molecular Weight (Monoisotopic): 397.1314 | AlogP: 5.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.56 | CX Basic pKa: ┄ | CX LogP: 5.84 | CX LogD: 2.49 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -0.78 |
| 1. Hasegawa M, Takenouchi K, Takahashi K, Takeuchi T, Komoriya K, Uejima Y, Kamimura T.. (1997) Novel naphthalene derivatives as inhibitors of human immunoglobulin E antibody production., 40 (4): [PMID:9046329] [10.1021/jm9605041] |
Source(1):
