MIRTAZAPINE HEMIHYDRATE
ID: ALA5315116
Chembl Id: CHEMBL5315116
Max Phase: Unknown
First Approval: 2019
Molecular Formula: C34H40N6O
Molecular Weight: 265.36
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Trade Names(1): Mirataz
Canonical SMILES: CN1CCN2c3ncccc3Cc3ccccc3C2C1.CN1CCN2c3ncccc3Cc3ccccc3C2C1.O
Standard InChI: InChI=1S/2C17H19N3.H2O/c2*1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20;/h2*2-8,16H,9-12H2,1H3;1H2
Standard InChI Key: CKQWBUBEACSWKW-UHFFFAOYSA-N
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 265.36 | Molecular Weight (Monoisotopic): 265.1579 | AlogP: 2.48 | #Rotatable Bonds: 0 |
| Polar Surface Area: 19.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.67 | CX LogP: 3.21 | CX LogD: 3.13 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: -0.78 |
References
| 1. European Medicines Agency, |
Source
Source(1):