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ID: ALA569683
Max Phase: Preclinical
Molecular Formula: C9H9FN4S
Molecular Weight: 224.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nnc(SCc2ccc(F)cc2)[nH]1
Standard InChI: InChI=1S/C9H9FN4S/c10-7-3-1-6(2-4-7)5-15-9-12-8(11)13-14-9/h1-4H,5H2,(H3,11,12,13,14)
Standard InChI Key: KFODOZBFEBUCEF-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 224.26 | Molecular Weight (Monoisotopic): 224.0532 | AlogP: 1.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.59 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.37 | CX Basic pKa: 2.65 | CX LogP: 1.83 | CX LogD: 1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.78 | Np Likeness Score: -2.13 |
References
| 1. Lu JP, Chai SC, Ye QZ.. (2010) Catalysis and inhibition of Mycobacterium tuberculosis methionine aminopeptidase., 53 (3): [PMID:20038112] [10.1021/jm901624n] |
| 2. PubChem BioAssay data set, |
| 3. Wangtrakuldee P, Byrd MS, Campos CG, Henderson MW, Zhang Z, Clare M, Masoudi A, Myler PJ, Horn JR, Cotter PA, Hagen TJ.. (2013) Discovery of Inhibitors of Burkholderia pseudomallei Methionine Aminopeptidase with Antibacterial Activity., 4 (8): [PMID:24376907] [10.1021/ml400034m] |
| 4. Helgren TR, Chen C, Wangtrakuldee P, Edwards TE, Staker BL, Abendroth J, Sankaran B, Housley NA, Myler PJ, Audia JP, Horn JR, Hagen TJ.. (2017) Rickettsia prowazekii methionine aminopeptidase as a promising target for the development of antibacterial agents., 25 (3): [PMID:28089350] [10.1016/j.bmc.2016.11.013] |
| 5. Helgren TR, Seven ES, Chen C, Edwards TE, Staker BL, Abendroth J, Myler PJ, Horn JR, Hagen TJ.. (2018) The identification of inhibitory compounds of Rickettsia prowazekii methionine aminopeptidase for antibacterial applications., 28 (8): [PMID:29551481] [10.1016/j.bmcl.2018.03.002] |
