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ID: ALA2259833
Max Phase: Preclinical
Molecular Formula: C22H33N5O3S
Molecular Weight: 447.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCC3C(C)=NCCN=C3C)CC2)cc1
Standard InChI: InChI=1S/C22H33N5O3S/c1-17-22(18(2)24-11-10-23-17)5-4-12-26-13-15-27(16-14-26)31(29,30)21-8-6-20(7-9-21)25-19(3)28/h6-9,22H,4-5,10-16H2,1-3H3,(H,25,28)
Standard InChI Key: OBIPFLABHYESIX-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: 447.61 | Molecular Weight (Monoisotopic): 447.2304 | AlogP: 2.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.44 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.48 | CX Basic pKa: 10.14 | CX LogP: 1.25 | CX LogD: -1.45 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.69 | Np Likeness Score: -1.42 |
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):