| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5269135
Max Phase: Preclinical
Molecular Formula: C26H26N6O3
Molecular Weight: 470.53
Associated Items:
Representations
Canonical SMILES: COc1cncc(C(=O)Nc2ccc(/C=C/C(=O)N3CC4C=C(c5ccnn5C)CC4C3)cn2)c1
Standard InChI: InChI=1S/C26H26N6O3/c1-31-23(7-8-29-31)18-9-20-15-32(16-21(20)10-18)25(33)6-4-17-3-5-24(28-12-17)30-26(34)19-11-22(35-2)14-27-13-19/h3-9,11-14,20-21H,10,15-16H2,1-2H3,(H,28,30,34)/b6-4+
Standard InChI Key: MXIUDCVJIJWJSP-GQCTYLIASA-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: 470.53 | Molecular Weight (Monoisotopic): 470.2066 | AlogP: 3.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.24 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.69 | CX Basic pKa: 3.48 | CX LogP: 1.49 | CX LogD: 1.49 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.56 | Np Likeness Score: -1.06 |
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):