| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277493
Max Phase: Preclinical
Molecular Formula: C23H23N5O4
Molecular Weight: 433.47
Associated Items:
Representations
Canonical SMILES: C=CC(C)(C)C12C=C(O)C(=O)N3/C(=C/c4cnc[nH]4)C(=O)NC31N(OC)c1ccccc12
Standard InChI: InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+
Standard InChI Key: JTJJJLSLKZFEPJ-LICLKQGHSA-N
Associated Targets(non-human)
Enoyl-[acyl-carrier-protein] reductase 206 Activities
Enoyl-[acyl-carrier-protein] reductase (FabI) 397 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 433.47 | Molecular Weight (Monoisotopic): 433.1750 | AlogP: 2.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.79 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.70 | CX Basic pKa: 6.50 | CX LogP: 1.66 | CX LogD: 1.60 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: 1.26 |
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):