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ID: ALA2260030
Max Phase: Preclinical
Molecular Formula: C27H35N5O3S
Molecular Weight: 509.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCC3C(C)=NCCN=C3c3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C27H35N5O3S/c1-21-26(27(29-15-14-28-21)23-7-4-3-5-8-23)9-6-16-31-17-19-32(20-18-31)36(34,35)25-12-10-24(11-13-25)30-22(2)33/h3-5,7-8,10-13,26H,6,9,14-20H2,1-2H3,(H,30,33)
Standard InChI Key: MROOXTVBGLDOSP-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: 509.68 | Molecular Weight (Monoisotopic): 509.2461 | AlogP: 3.31 | #Rotatable Bonds: 8 |
| Polar Surface Area: 94.44 | Molecular Species: BASE | 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: 9.67 | CX LogP: 2.68 | CX LogD: 0.38 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.59 | Np Likeness Score: -1.34 |
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):