ID: ALA3899280
Chembl Id: CHEMBL3899280
PubChem CID: 2307257
Max Phase: Preclinical
Molecular Formula: C21H16N6O4
Molecular Weight: 416.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c2nc3ccccc3nc21
Standard InChI: InChI=1S/C21H16N6O4/c1-31-10-9-26-19(25-21(28)13-5-4-6-14(11-13)27(29)30)15(12-22)18-20(26)24-17-8-3-2-7-16(17)23-18/h2-8,11H,9-10H2,1H3,(H,25,28)
Standard InChI Key: CIEYGLLAXASEAU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 416.40 | Molecular Weight (Monoisotopic): 416.1233 | AlogP: 3.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 135.97 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.67 | CX Basic pKa: ┄ | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: -1.94 |
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source(1):
