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ID: ALA2334878
Max Phase: Preclinical
Molecular Formula: C24H26N4O8
Molecular Weight: 498.49
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 6-Hydroxymetatacarboline D
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@@H](O)[C@H](NC(=O)c1cc2c([nH]c3ccc(O)cc32)c(CCC(=O)N2CCC[C@H]2C(=O)O)n1)C(=O)O
Standard InChI: InChI=1S/C24H26N4O8/c1-11(29)20(24(35)36)27-22(32)17-10-14-13-9-12(30)4-5-15(13)26-21(14)16(25-17)6-7-19(31)28-8-2-3-18(28)23(33)34/h4-5,9-11,18,20,26,29-30H,2-3,6-8H2,1H3,(H,27,32)(H,33,34)(H,35,36)/t11-,18+,20+/m1/s1
Standard InChI Key: HYBYPROKTWYUIQ-PEECDGGASA-N
Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
Escherichia coli 133304 Activities
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Cladosporium cucumerinum 320 Activities
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Bacillus pumilus 984 Activities
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Bacillus subtilis 32866 Activities
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Brevibacillus brevis 46 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: 498.49 | Molecular Weight (Monoisotopic): 498.1751 | AlogP: 0.99 | #Rotatable Bonds: 8 |
| Polar Surface Area: 193.15 | Molecular Species: ACID | HBA: 7 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.37 | CX Basic pKa: 1.84 | CX LogP: -0.07 | CX LogD: -6.48 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.26 | Np Likeness Score: 0.00 |
References
| 1. Jaeger RJ, Lamshöft M, Gottfried S, Spiteller M, Spiteller P.. (2013) HR-MALDI-MS imaging assisted screening of β-carboline alkaloids discovered from Mycena metata., 76 (2): [PMID:23330951] [10.1021/np300455a] |
Source
Source(1):