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ID: ALA491341
Max Phase: Preclinical
Molecular Formula: C18H15ClN2O
Molecular Weight: 275.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)n1c2ccccc2c2c1cc1ccccc1[n+]2C.[Cl-]
Standard InChI: InChI=1S/C18H15N2O.ClH/c1-12(21)20-16-10-6-4-8-14(16)18-17(20)11-13-7-3-5-9-15(13)19(18)2;/h3-11H,1-2H3;1H/q+1;/p-1
Standard InChI Key: RBTWRUSWHCTAMJ-UHFFFAOYSA-M
Associated Targets(Human)
A-431 6446 Activities
A2780 11979 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 Activities
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M109 194 Activities
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MLF 5 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: 275.33 | Molecular Weight (Monoisotopic): 275.1179 | AlogP: 3.43 | #Rotatable Bonds: 0 |
| Polar Surface Area: 25.88 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -1.70 | CX LogD: -1.70 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.45 | Np Likeness Score: 0.55 |
References
| 1. Yang SW, Abdel-Kader M, Malone S, Werkhoven MC, Wisse JH, Bursuker I, Neddermann K, Fairchild C, Raventos-Suarez C, Menendez AT, Lane K, Kingston DG.. (1999) Synthesis and biological evaluation of analogues of cryptolepine, an alkaloid isolated from the Suriname rainforest., 62 (7): [PMID:10425120] [10.1021/np990035g] |
Source
Source(1):