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ID: ALA4217911
Max Phase: Preclinical
Molecular Formula: C20H25N5S
Molecular Weight: 367.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCC#Cc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1
Standard InChI: InChI=1S/C20H25N5S/c1-4-5-6-7-8-9-16-10-12-17(13-11-16)19-23-14(2)18(26-19)15(3)24-25-20(21)22/h10-13H,4-7H2,1-3H3,(H4,21,22,25)/b24-15+
Standard InChI Key: RCJOWBKCYWMYLQ-BUVRLJJBSA-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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Mus musculus (284745 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: 367.52 | Molecular Weight (Monoisotopic): 367.1831 | AlogP: 4.26 | #Rotatable Bonds: 6 |
| 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: 4.53 | CX LogD: 4.16 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.23 | Np Likeness Score: -1.11 |
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] |
Source
Source(1):