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ID: ALA2260031
Max Phase: Preclinical
Molecular Formula: C21H31N5O4S
Molecular Weight: 449.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCC3C(=O)NCCN=C3C)CC2)cc1
Standard InChI: InChI=1S/C21H31N5O4S/c1-16-20(21(28)23-10-9-22-16)4-3-11-25-12-14-26(15-13-25)31(29,30)19-7-5-18(6-8-19)24-17(2)27/h5-8,20H,3-4,9-15H2,1-2H3,(H,23,28)(H,24,27)
Standard InChI Key: HUQYFZMSSGMDNA-UHFFFAOYSA-N
Associated Targets(non-human)
Metaphire posthuma 42 Activities
Candida albicans 78123 Activities
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Aspergillus niger 16508 Activities
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Klebsiella pneumoniae 43867 Activities
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Staphylococcus aureus 210822 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: 449.58 | Molecular Weight (Monoisotopic): 449.2097 | AlogP: 0.94 | #Rotatable Bonds: 7 |
| Polar Surface Area: 111.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.36 | CX Basic pKa: 6.71 | CX LogP: 0.11 | CX LogD: 0.02 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.64 | Np Likeness Score: -1.44 |
References
| 1. Saingar S, Kumar R, Joshi YC. (2011) Synthesis and biological activity of novel 1H-1,4-diazepines containing benzene sulfonyl piperazine moiety, 20 (7): [10.1007/s00044-010-9430-2] |
Source
Source(1):