Name And Identifier
ID: ALA1762047
Max Phase: Preclinical
Molecular Formula: C30H33N3O4
Molecular Weight: 499.61
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 |
|---|---|
| MIC | 1 |
| Assay Summary | Count |
|---|---|
| F-Functional | 1 |
Properties
| Molecular Weight: 499.61 | Molecular Weight (Monoisotopic): 499.2471 |
| AlogP: 5.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.60 | Molecular Species: NEUTRAL |
| HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 |
| HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.15 | CX Basic pKa: 3.18 |
| CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 37 |
| QED Weighted: 0.63 | Np Likeness Score: -0.66 |
References
| 1. Manjashetty TH, Yogeeswari P, Sriram D.. (2011) . Microwave assisted one-pot synthesis of highly potent novel isoniazid analogues., 21 (7): [PMID:21320779] |
Source
Source(1):