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SID49817268
ID: ALA2005671
Chembl Id: CHEMBL2005671
PubChem CID: 6887161
Max Phase: Preclinical
Molecular Formula: C15H10Cl2N4O
Molecular Weight: 333.18
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(N/N=C/c1ccc(Cl)cc1Cl)c1ccc2[nH]cnc2c1
Standard InChI: InChI=1S/C15H10Cl2N4O/c16-11-3-1-10(12(17)6-11)7-20-21-15(22)9-2-4-13-14(5-9)19-8-18-13/h1-8H,(H,18,19)(H,21,22)/b20-7+
Standard InChI Key: INSCAFMGYGRJSL-IFRROFPPSA-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: 333.18 | Molecular Weight (Monoisotopic): 332.0232 | AlogP: 3.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.33 | CX Basic pKa: 4.83 | CX LogP: 3.46 | CX LogD: 3.46 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -2.23 |
References
| 1. PubChem BioAssay data set, |
