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ID: ALA3309924
Max Phase: Preclinical
Molecular Formula: C19H13N3
Molecular Weight: 283.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(-c3nccc4c3[nH]c3ccccc34)c[nH]c2c1
Standard InChI: InChI=1S/C19H13N3/c1-3-7-16-13(6-1)15(11-21-16)18-19-14(9-10-20-18)12-5-2-4-8-17(12)22-19/h1-11,21-22H
Standard InChI Key: OGIMCDMIYGVEHU-UHFFFAOYSA-N
Associated Targets(Human)
HTR5A Tchem Serotonin 5a (5-HT5a) receptor (1433 Activities)
HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
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Associated Targets(non-human)
P388 (20296 Activities)
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Escherichia coli (133304 Activities)
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Saccharomyces cerevisiae (19171 Activities)
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Candida albicans (78123 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Mycolicibacterium smegmatis (8003 Activities)
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Staphylococcus aureus (210822 Activities)
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Streptococcus pyogenes (16140 Activities)
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Calf thymus DNA (4845 Activities)
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Plasmodium falciparum (966862 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: 283.33 | Molecular Weight (Monoisotopic): 283.1109 | AlogP: 4.86 | #Rotatable Bonds: 1 |
| Polar Surface Area: 44.47 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.99 | CX Basic pKa: 4.28 | CX LogP: 4.01 | CX LogD: 4.00 |
| Aromatic Rings: 5 | Heavy Atoms: 22 | QED Weighted: 0.45 | Np Likeness Score: 0.24 |
References
| 1. Roggero CM, Giulietti JM, Mulcahy SP.. (2014) Efficient synthesis of eudistomin U and evaluation of its cytotoxicity., 24 (15): [PMID:24930832] [10.1016/j.bmcl.2014.05.049] |
| 2. Giulietti JM, Tate PM, Cai A, Cho B, Mulcahy SP.. (2016) DNA-binding studies of the natural β-carboline eudistomin U., 26 (19): [PMID:27567367] [10.1016/j.bmcl.2016.08.047] |
| 3. Kamboj A, Sihag B, Brar DS, Kaur A, Salunke DB.. (2021) Structure activity relationship in β-carboline derived anti-malarial agents., 221 [PMID:34058709] [10.1016/j.ejmech.2021.113536] |
| 4. Aaghaz S, Sharma K, Jain R, Kamal A.. (2021) β-Carbolines as potential anticancer agents., 216 [PMID:33684825] [10.1016/j.ejmech.2021.113321] |
| 5. Beato A, Gori A, Boucherle B, Peuchmaur M, Haudecoeur R.. (2021) β-Carboline as a Privileged Scaffold for Multitarget Strategies in Alzheimer's Disease Therapy., 64 (3.0): [PMID:33528252] [10.1021/acs.jmedchem.0c01887] |
Source
Source(1):