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ID: ALA3315354
Max Phase: Preclinical
Molecular Formula: C22H24N6O6S
Molecular Weight: 500.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccccc1NC(=O)[C@H](CCSC)NC(=O)c1cnc2c(n1)c(=O)n(C)c(=O)n2C
Standard InChI: InChI=1S/C22H24N6O6S/c1-27-17-16(20(31)28(2)22(27)33)24-15(11-23-17)19(30)26-14(9-10-35-4)18(29)25-13-8-6-5-7-12(13)21(32)34-3/h5-8,11,14H,9-10H2,1-4H3,(H,25,29)(H,26,30)/t14-/m0/s1
Standard InChI Key: BOEKMUKDDSBLKQ-AWEZNQCLSA-N
Associated Targets(Human)
K562 73714 Activities
A549 127892 Activities
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HeLa 62764 Activities
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Acetylcholinesterase 18204 Activities
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Associated Targets(non-human)
Bacillus cereus 7522 Activities
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Salmonella enterica 1497 Activities
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Kocuria rhizophila 337 Activities
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Staphylococcus epidermidis 22802 Activities
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Staphylococcus aureus 210822 Activities
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Nocardia brasiliensis 50 Activities
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Escherichia coli 133304 Activities
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Vibrio parahaemolyticus 473 Activities
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Pseudomonas aeruginosa 123386 Activities
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Pseudomonas putida 467 Activities
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Respiratory syncytial virus 3434 Activities
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Human alphaherpesvirus 1 11089 Activities
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Molecule Features
| Natural Product: Yes | 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: 500.54 | Molecular Weight (Monoisotopic): 500.1478 | AlogP: 0.30 | #Rotatable Bonds: 8 |
| Polar Surface Area: 154.28 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.21 | CX Basic pKa: | CX LogP: 1.63 | CX LogD: 1.63 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.42 | Np Likeness Score: -1.22 |
References
| 1. Chen M, Shao CL, Fu XM, Kong CJ, She ZG, Wang CY.. (2014) Lumazine peptides penilumamides B-D and the cyclic pentapeptide asperpeptide A from a gorgonian-derived Aspergillus sp. fungus., 77 (7): [PMID:25001296] [10.1021/np5001686] |
Source
Source(1):