ID: ALA3908323
Chembl Id: CHEMBL3908323
Cas Number: 327088-40-4
PubChem CID: 2322432
Max Phase: Preclinical
Molecular Formula: C25H15ClN6O3
Molecular Weight: 482.89
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N#Cc1c(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n(Cc2ccccc2)c2nc3ccccc3nc12
Standard InChI: InChI=1S/C25H15ClN6O3/c26-18-11-10-16(12-21(18)32(34)35)25(33)30-23-17(13-27)22-24(29-20-9-5-4-8-19(20)28-22)31(23)14-15-6-2-1-3-7-15/h1-12H,14H2,(H,30,33)
Standard InChI Key: OFJFAJHQAVKRSQ-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: 482.89 | Molecular Weight (Monoisotopic): 482.0894 | AlogP: 5.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 126.74 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.27 | CX Basic pKa: ┄ | CX LogP: 5.68 | CX LogD: 5.68 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: -1.83 |
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source(1):
