| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4218331
Max Phase: Preclinical
Molecular Formula: C21H25N5S
Molecular Weight: 379.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CC3CCCCC3)cc2)nc1C
Standard InChI: InChI=1S/C21H25N5S/c1-14-19(15(2)25-26-21(22)23)27-20(24-14)18-12-10-17(11-13-18)9-8-16-6-4-3-5-7-16/h10-13,16H,3-7H2,1-2H3,(H4,22,23,26)/b25-15+
Standard InChI Key: KIXVPVUYMLKTBM-MFKUBSTISA-N
Associated Targets(Human)
HRT-18 cell line (89 Activities)
Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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J774 (3120 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 379.53 | Molecular Weight (Monoisotopic): 379.1831 | AlogP: 4.26 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.52 | CX LogP: 4.35 | CX LogD: 3.99 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.32 | Np Likeness Score: -1.21 |
References
| 1. Elsebaei MM, Mohammad H, Abouf M, Abutaleb NS, Hegazy YA, Ghiaty A, Chen L, Zhang J, Malwal SR, Oldfield E, Seleem MN, Mayhoub AS.. (2018) Alkynyl-containing phenylthiazoles: Systemically active antibacterial agents effective against methicillin-resistant Staphylococcus aureus (MRSA)., 148 [PMID:29459278] [10.1016/j.ejmech.2018.02.031] |
| 2. Elsebaei MM, Mohammad H, Samir A, Abutaleb NS, Norvil AB, Michie AR, Moustafa MM, Samy H, Gowher H, Seleem MN, Mayhoub AS.. (2019) Lipophilic efficient phenylthiazoles with potent undecaprenyl pyrophosphatase inhibitory activity., 175 [PMID:31075608] [10.1016/j.ejmech.2019.04.063] |
Source
Source(1):