ID: ALA2181054
Max Phase: Preclinical
Molecular Formula: C23H25Cl2N3O3
Molecular Weight: 462.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C1CCCC(NCc2n[nH]c3cccc(OCc4cc(Cl)cc(Cl)c4)c23)C1
Standard InChI: InChI=1S/C23H25Cl2N3O3/c1-30-23(29)15-4-2-5-18(10-15)26-12-20-22-19(27-28-20)6-3-7-21(22)31-13-14-8-16(24)11-17(25)9-14/h3,6-9,11,15,18,26H,2,4-5,10,12-13H2,1H3,(H,27,28)
Standard InChI Key: KKJAWHLIVLFJIM-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: 462.38 | Molecular Weight (Monoisotopic): 461.1273 | AlogP: 5.27 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.43 | CX Basic pKa: 8.07 | CX LogP: 4.88 | CX LogD: 4.12 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -0.77 |
| 1. Škedelj V, Tomašić T, Mašič LP, Zega A.. (2011) ATP-binding site of bacterial enzymes as a target for antibacterial drug design., 54 (4): [PMID:21235241] [10.1021/jm101121s] |
Source(1):
