ID: ALA3970460
Chembl Id: CHEMBL3970460
PubChem CID: 2333406
Max Phase: Preclinical
Molecular Formula: C21H18BrN5O2
Molecular Weight: 452.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCn1c(NC(=O)c2ccc(Br)o2)c(C#N)c2nc3ccccc3nc21
Standard InChI: InChI=1S/C21H18BrN5O2/c1-2-3-6-11-27-19(26-21(28)16-9-10-17(22)29-16)13(12-23)18-20(27)25-15-8-5-4-7-14(15)24-18/h4-5,7-10H,2-3,6,11H2,1H3,(H,26,28)
Standard InChI Key: ULXACOANXABOHE-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 452.31 | Molecular Weight (Monoisotopic): 451.0644 | AlogP: 5.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.12 | CX Basic pKa: ┄ | CX LogP: 4.71 | CX LogD: 4.71 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.40 | Np Likeness Score: -1.80 |
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
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