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ID: ALA4210054
Max Phase: Preclinical
Molecular Formula: C20H23N5S
Molecular Weight: 365.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CC3CCCC3)cc2)nc1C
Standard InChI: InChI=1S/C20H23N5S/c1-13-18(14(2)24-25-20(21)22)26-19(23-13)17-11-9-16(10-12-17)8-7-15-5-3-4-6-15/h9-12,15H,3-6H2,1-2H3,(H4,21,22,25)/b24-14+
Standard InChI Key: NVMGKGMNXKYECV-ZVHZXABRSA-N
Associated Targets(Human)
HRT-18 cell line (89 Activities)
Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
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J774 (3120 Activities)
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Escherichia coli (133304 Activities)
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Acinetobacter baumannii (41033 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Pseudomonas aeruginosa (123386 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: 365.51 | Molecular Weight (Monoisotopic): 365.1674 | AlogP: 3.87 | #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: 3.90 | CX LogD: 3.54 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.33 | Np Likeness Score: -1.24 |
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. Hammad A, Abutaleb NS, Elsebaei MM, Norvil AB, Alswah M, Ali AO, Abdel-Aleem JA, Alattar A, Bayoumi SA, Gowher H, Seleem MN, Mayhoub AS.. (2019) From Phenylthiazoles to Phenylpyrazoles: Broadening the Antibacterial Spectrum toward Carbapenem-Resistant Bacteria., 62 (17): [PMID:31369262] [10.1021/acs.jmedchem.9b00720] |
Source
Source(1):