Name And Identifier
ID: ALA1774500
Max Phase: Preclinical
Molecular Formula: C29H32N4O5
Molecular Weight: 516.60
Molecule Type: Small molecule
Representations
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Alternative Forms
Molecule Features
| Natural Product: No | Chemical Probe: No |
| Molecule Type: Small molecule | First In Class: No |
| Chirality: No | Prodrug: No |
| Oral: No | Parenteral: No |
| Topical: No | Black Box: No |
| Availability: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | Target Name | Target Type | Target Organism | Binding Site Name |
|---|
Activity Summary
| Bioactivity Summary | Count |
|---|---|
| IC50 | 2 |
| Inhibition | 3 |
| F | 1 |
| Papp | 1 |
| Ratio IC50 | 1 |
| Activity | 1 |
| Assay Summary | Count |
|---|---|
| A-ADME | 2 |
| B-Binding | 3 |
| F-Functional | 4 |
Properties
| Molecular Weight: 516.60 | Molecular Weight (Monoisotopic): 516.2373 |
| AlogP: 2.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.01 | Molecular Species: ACID |
| HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 |
| HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.78 | CX Basic pKa: 7.72 |
| CX LogP: 0.33 | CX LogD: 0.20 |
| Aromatic Rings: 3 | Heavy Atoms: 38 |
| QED Weighted: 0.54 | Np Likeness Score: -0.37 |
References
| 1. Kubota K, Kurebayashi H, Miyachi H, Tobe M, Onishi M, Isobe Y.. (2011) . Synthesis and structure-activity relationship of tricyclic carboxylic acids as novel anti-histamines., 19 (9): [PMID:21470866] |
Source
Source(1):