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ID: ALA3126358
Max Phase: Preclinical
Molecular Formula: C20H30N4O2
Molecular Weight: 358.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)Nc1cc2nc(C3CCCCC3)[nH]c2cc1N(C)C
Standard InChI: InChI=1S/C20H30N4O2/c1-4-5-11-26-20(25)23-17-12-15-16(13-18(17)24(2)3)22-19(21-15)14-9-7-6-8-10-14/h12-14H,4-11H2,1-3H3,(H,21,22)(H,23,25)
Standard InChI Key: KEHYWWBLKZCPPG-UHFFFAOYSA-N
Associated Targets(non-human)
Cell division protein FtsZ 54 Activities
Mycobacterium tuberculosis 203094 Activities
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Vero 26788 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 358.49 | Molecular Weight (Monoisotopic): 358.2369 | AlogP: 5.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.47 | CX Basic pKa: 6.63 | CX LogP: 4.79 | CX LogD: 4.72 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -1.14 |
References
| 1. Awasthi D, Kumar K, Knudson SE, Slayden RA, Ojima I.. (2013) SAR studies on trisubstituted benzimidazoles as inhibitors of Mtb FtsZ for the development of novel antitubercular agents., 56 (23): [PMID:24266862] [10.1021/jm401468w] |
| 2. Haranahalli K, Tong S, Ojima I.. (2016) Recent advances in the discovery and development of antibacterial agents targeting the cell-division protein FtsZ., 24 (24): [PMID:27189886] [10.1016/j.bmc.2016.05.003] |
| 3. Haranahalli, Krupanandan, Tong, Simon, Kim, Saerom, Awwa, Monaf, Chen, Lei, Knudson, Susan E., Slayden, Richard A., Singleton, Eric, Russo, Riccardo, Connell, Nancy, Ojima, Iwao. (2021) Structure-activity relationship studies on 2,5,6-trisubstituted benzimidazoles targeting Mtb-FtsZ as antitubercular agents, 12 (1): [PMID:34046600] [10.1039/d0md00256a] |
Source
Source(1):