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SID865220
ID: ALA1375034
Chembl Id: CHEMBL1375034
Cas Number: 893698-80-1
PubChem CID: 666470
Max Phase: Preclinical
Molecular Formula: C21H17ClN4O3
Molecular Weight: 408.85
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccc(Cl)cc2)c1=N
Standard InChI: InChI=1S/C21H17ClN4O3/c1-2-29-21(28)15-11-16-19(24-17-5-3-4-10-25(17)20(16)27)26(18(15)23)12-13-6-8-14(22)9-7-13/h3-11,23H,2,12H2,1H3
Standard InChI Key: JRLXWNNKHJNZNT-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 |
|---|
Calculated Properties
| Molecular Weight: 408.85 | Molecular Weight (Monoisotopic): 408.0989 | AlogP: 3.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.95 | CX LogP: 3.08 | CX LogD: 3.06 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.41 | Np Likeness Score: -1.62 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
