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ID: ALA3309495
Max Phase: Preclinical
Molecular Formula: C18H12N2O3
Molecular Weight: 304.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccccc1-n1ccc2c([nH]c3ccccc32)c1=O
Standard InChI: InChI=1S/C18H12N2O3/c21-17-16-12(11-5-1-3-7-14(11)19-16)9-10-20(17)15-8-4-2-6-13(15)18(22)23/h1-10,19H,(H,22,23)
Standard InChI Key: WDHNCLCSMJXULZ-UHFFFAOYSA-N
Associated Targets(Human)
LNCaP 8286 Activities
NFF 353 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: 304.31 | Molecular Weight (Monoisotopic): 304.0848 | AlogP: 3.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 75.09 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.45 | CX Basic pKa: | CX LogP: 2.88 | CX LogD: -0.51 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -0.25 |
References
| 1. Khokhar S, Feng Y, Campitelli MR, Ekins MG, Hooper JN, Beattie KD, Sadowski MC, Nelson CC, Davis RA.. (2014) Isolation, structure determination and cytotoxicity studies of tryptophan alkaloids from an Australian marine sponge Hyrtios sp., 24 (15): [PMID:24973030] [10.1016/j.bmcl.2014.05.104] |
Source
Source(1):