| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268904
Max Phase: Preclinical
Molecular Formula: C21H19N3O3S
Molecular Weight: 393.47
Associated Items:
Representations
Canonical SMILES: O=C1Nc2ncc(/C=C/C(=O)N3CC4C=C(c5ccsc5)CC4C3)cc2CO1
Standard InChI: InChI=1S/C21H19N3O3S/c25-19(2-1-13-5-18-11-27-21(26)23-20(18)22-8-13)24-9-16-6-15(7-17(16)10-24)14-3-4-28-12-14/h1-6,8,12,16-17H,7,9-11H2,(H,22,23,26)/b2-1+
Standard InChI Key: HMPDIZCHVIMSMQ-OWOJBTEDSA-N
Associated Targets(non-human)
Enoyl-[acyl-carrier-protein] reductase (FabI) 397 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 393.47 | Molecular Weight (Monoisotopic): 393.1147 | AlogP: 3.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.80 | CX Basic pKa: 3.00 | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.81 | Np Likeness Score: -0.45 |
References
| 1. Rana P, Ghouse SM, Akunuri R, Madhavi YV, Chopra S, Nanduri S.. (2020) FabI (enoyl acyl carrier protein reductase) - A potential broad spectrum therapeutic target and its inhibitors., 208 [PMID:32883635] [10.1016/j.ejmech.2020.112757] |
Source
Source(1):