| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA307383
Max Phase: Preclinical
Molecular Formula: C21H20N2O4
Molecular Weight: 364.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)Cn1c2c(c3ccccc31)CCN(C(=O)c1ccc(O)cc1)C2
Standard InChI: InChI=1S/C21H20N2O4/c1-27-20(25)13-23-18-5-3-2-4-16(18)17-10-11-22(12-19(17)23)21(26)14-6-8-15(24)9-7-14/h2-9,24H,10-13H2,1H3
Standard InChI Key: SXMHDYRUGCLEBU-UHFFFAOYSA-N
Associated Targets(non-human)
Enoyl-[acyl-carrier-protein] reductase 206 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 364.40 | Molecular Weight (Monoisotopic): 364.1423 | AlogP: 2.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.46 | CX Basic pKa: | CX LogP: 2.60 | CX LogD: 2.56 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -0.79 |
References
| 1. Seefeld MA, Miller WH, Newlander KA, Burgess WJ, Payne DJ, Rittenhouse SF, Moore TD, DeWolf WE, Keller PM, Qiu X, Janson CA, Vaidya K, Fosberry AP, Smyth MG, Jaworski DD, Slater-Radosti C, Huffman WF.. (2001) Inhibitors of bacterial enoyl acyl carrier protein reductase (FabI): 2,9-disubstituted 1,2,3,4-tetrahydropyrido[3,4-b]indoles as potential antibacterial agents., 11 (17): [PMID:11527706] [10.1016/s0960-894x(01)00405-x] |
Source
Source(1):