ID: ALA2289487
Chembl Id: CHEMBL2289487
PubChem CID: 136240217
Max Phase: Preclinical
Molecular Formula: C18H12ClN5O
Molecular Weight: 349.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC1=N/C(=N\NC(=O)c2cc(Cl)ccn2)c2ccc3ccccc3c21
Standard InChI: InChI=1S/C18H12ClN5O/c19-11-7-8-21-14(9-11)18(25)24-23-17-13-6-5-10-3-1-2-4-12(10)15(13)16(20)22-17/h1-9H,(H,24,25)(H2,20,22,23)
Standard InChI Key: CGIHWDYIQMRCBG-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 349.78 | Molecular Weight (Monoisotopic): 349.0730 | AlogP: 2.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 92.73 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.90 | CX Basic pKa: 6.20 | CX LogP: 2.42 | CX LogD: 2.38 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.08 |
| 1. Witschel M, Röhl F, Niggeweg R, Newton T.. (2013) In search of new herbicidal inhibitors of the non-mevalonate pathway., 69 (5): [PMID:23471898] [10.1002/ps.3479] |
| 2. Masini T, Hirsch AK.. (2014) Development of inhibitors of the 2C-methyl-D-erythritol 4-phosphate (MEP) pathway enzymes as potential anti-infective agents., 57 (23): [PMID:25210872] [10.1021/jm5010978] |
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