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ID: ALA2259834
Max Phase: Preclinical
Molecular Formula: C32H37N5O3S
Molecular Weight: 571.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCC3C(c4ccccc4)=NCCN=C3c3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C32H37N5O3S/c1-25(38)35-28-14-16-29(17-15-28)41(39,40)37-23-21-36(22-24-37)20-8-13-30-31(26-9-4-2-5-10-26)33-18-19-34-32(30)27-11-6-3-7-12-27/h2-7,9-12,14-17,30H,8,13,18-24H2,1H3,(H,35,38)
Standard InChI Key: OZWQFDJCSHZYDQ-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: 571.75 | Molecular Weight (Monoisotopic): 571.2617 | AlogP: 4.34 | #Rotatable Bonds: 9 |
| Polar Surface Area: 94.44 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.48 | CX Basic pKa: 6.84 | CX LogP: 4.10 | CX LogD: 3.99 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.41 | Np Likeness Score: -1.11 |
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):