DUVELISIB MONOHYDRATE
ID: ALA5315125
Chembl Id: CHEMBL5315125
Max Phase: Approved
First Approval: 2018
Molecular Formula: C22H19ClN6O2
Molecular Weight: 416.87
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Synonyms: Duvelisib hydrate
Trade Names(1): Copiktra
Canonical SMILES: C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.O
Standard InChI: InChI=1S/C22H17ClN6O.H2O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15;/h2-13H,1H3,(H2,24,25,26,27,28);1H2/t13-;/m0./s1
Standard InChI Key: FQLHRUBTGKTKPZ-ZOWNYOTGSA-N
Molecule Features
| Natural Product: No | Oral: Yes | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: Yes |
| Chirality: Yes | Availability: Yes | 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: 416.87 | Molecular Weight (Monoisotopic): 416.1152 | AlogP: 4.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.20 | CX Basic pKa: 3.42 | CX LogP: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -1.06 |
References
| 1. Unpublished dataset, |
| 2. European Medicines Agency, |
Source
Source(2):