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ID: ALA3315356
Max Phase: Preclinical
Molecular Formula: C19H19N7O5
Molecular Weight: 425.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)c1cnc2c(n1)c(=O)n(C)c(=O)n2C)C(=O)Nc1ccccc1C(N)=O
Standard InChI: InChI=1S/C19H19N7O5/c1-9(16(28)24-11-7-5-4-6-10(11)14(20)27)22-17(29)12-8-21-15-13(23-12)18(30)26(3)19(31)25(15)2/h4-9H,1-3H3,(H2,20,27)(H,22,29)(H,24,28)/t9-/m0/s1
Standard InChI Key: IQOHPUBEUCHHAI-VIFPVBQESA-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: 425.41 | Molecular Weight (Monoisotopic): 425.1448 | AlogP: -1.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 171.07 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.39 | CX Basic pKa: | CX LogP: -0.18 | CX LogD: -0.18 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -1.36 |
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):