ID: ALA522627
Chembl Id: CHEMBL522627
PubChem CID: 17027552
Max Phase: Preclinical
Molecular Formula: C22H21N3O
Molecular Weight: 343.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1c(-c2ccccc2)[nH]c2c(-c3ccccc3)c(C)nn2c1=O
Standard InChI: InChI=1S/C22H21N3O/c1-3-10-18-20(17-13-8-5-9-14-17)23-21-19(16-11-6-4-7-12-16)15(2)24-25(21)22(18)26/h4-9,11-14,23H,3,10H2,1-2H3
Standard InChI Key: SCYRREOSJKCYRI-UHFFFAOYSA-N
| 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: 343.43 | Molecular Weight (Monoisotopic): 343.1685 | AlogP: 4.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.16 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.07 | CX Basic pKa: 1.55 | CX LogP: 4.47 | CX LogD: 4.47 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -0.74 |
| 1. Mao J, Eoh H, He R, Wang Y, Wan B, Franzblau SG, Crick DC, Kozikowski AP.. (2008) Structure-activity relationships of compounds targeting mycobacterium tuberculosis 1-deoxy-D-xylulose 5-phosphate synthase., 18 (19): [PMID:18783951] [10.1016/j.bmcl.2008.08.034] |
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