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ID: ALA2260032
Max Phase: Preclinical
Molecular Formula: C20H29N5O5S
Molecular Weight: 451.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCC3C(=O)NCCNC3=O)CC2)cc1
Standard InChI: InChI=1S/C20H29N5O5S/c1-15(26)23-16-4-6-17(7-5-16)31(29,30)25-13-11-24(12-14-25)10-2-3-18-19(27)21-8-9-22-20(18)28/h4-7,18H,2-3,8-14H2,1H3,(H,21,27)(H,22,28)(H,23,26)
Standard InChI Key: KDZNDFCKJFGDDR-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: 451.55 | Molecular Weight (Monoisotopic): 451.1889 | AlogP: -0.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 127.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.11 | CX Basic pKa: 6.01 | CX LogP: -1.04 | CX LogD: -1.06 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: -1.32 |
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):