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ID: ALA4091461
Max Phase: Preclinical
Molecular Formula: C19H18BrN5O
Molecular Weight: 412.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCNc1nn2c(=O)c3cc(Br)ccc3nc2c2ccccc12
Standard InChI: InChI=1S/C19H18BrN5O/c1-24(2)10-9-21-17-13-5-3-4-6-14(13)18-22-16-8-7-12(20)11-15(16)19(26)25(18)23-17/h3-8,11H,9-10H2,1-2H3,(H,21,23)
Standard InChI Key: GHXVEPWTRMYRCZ-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Properties
| Molecular Weight: 412.29 | Molecular Weight (Monoisotopic): 411.0695 | AlogP: 3.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.21 | CX LogP: 3.05 | CX LogD: 2.18 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: -1.44 |
References
| 1. Zhang GH, Yuan JM, Qian G, Gu CX, Wei K, Mo DL, Qin JK, Peng Y, Zhou ZP, Pan CX, Su GF.. (2017) Phthalazino[1,2-b]quinazolinones as p53 Activators: Cell Cycle Arrest, Apoptotic Response and Bak-Bcl-xl Complex Reorganization in Bladder Cancer Cells., 60 (16): [PMID:28745887] [10.1021/acs.jmedchem.6b01769] |
