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SID24414376
ID: ALA1479467
Chembl Id: CHEMBL1479467
PubChem CID: 16033916
Max Phase: Preclinical
Molecular Formula: C19H16ClN5O2
Molecular Weight: 381.82
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(OC)c(Nc2ncnc3c2cnn3-c2cccc(Cl)c2)c1
Standard InChI: InChI=1S/C19H16ClN5O2/c1-26-14-6-7-17(27-2)16(9-14)24-18-15-10-23-25(19(15)22-11-21-18)13-5-3-4-12(20)8-13/h3-11H,1-2H3,(H,21,22,24)
Standard InChI Key: YKXCYUDCQLWMOJ-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: 381.82 | Molecular Weight (Monoisotopic): 381.0993 | AlogP: 4.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.48 | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: -2.01 |
References
| 1. PubChem BioAssay data set, |
