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ID: ALA4218418
Max Phase: Preclinical
Molecular Formula: C17H25N3O
Molecular Weight: 287.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC(CC)COc1cccc(Cn2cncn2)c1
Standard InChI: InChI=1S/C17H25N3O/c1-3-5-7-15(4-2)12-21-17-9-6-8-16(10-17)11-20-14-18-13-19-20/h6,8-10,13-15H,3-5,7,11-12H2,1-2H3
Standard InChI Key: PINPXBPPPXECJU-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus subtilis (32866 Activities)
Staphylococcus aureus (210822 Activities)
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Escherichia coli (133304 Activities)
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Klebsiella pneumoniae (43867 Activities)
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ftsZ Cell division protein FtsZ (65 Activities)
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ftsZ Cell division protein ftsZ (380 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: 287.41 | Molecular Weight (Monoisotopic): 287.1998 | AlogP: 3.92 | #Rotatable Bonds: 9 |
| Polar Surface Area: 39.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.00 | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.70 | Np Likeness Score: -1.18 |
References
| 1. Bi F, Ji S, Venter H, Liu J, Semple SJ, Ma S.. (2018) Substitution of terminal amide with 1H-1,2,3-triazole: Identification of unexpected class of potent antibacterial agents., 28 (5): [PMID:29433923] [10.1016/j.bmcl.2018.02.001] |
Source
Source(1):