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ID: ALA1818862
Max Phase: Preclinical
Molecular Formula: C18H16BrNO2
Molecular Weight: 358.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)Oc2c(C=O)cc3c([nH]c4ccccc43)c2CC1Br
Standard InChI: InChI=1S/C18H16BrNO2/c1-18(2)15(19)8-13-16-12(7-10(9-21)17(13)22-18)11-5-3-4-6-14(11)20-16/h3-7,9,15,20H,8H2,1-2H3
Standard InChI Key: GWOJXOIWQKOVEE-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H187 598 Activities
KB 17409 Activities
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Associated Targets(non-human)
Vero 26788 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: 358.24 | Molecular Weight (Monoisotopic): 357.0364 | AlogP: 4.61 | #Rotatable Bonds: 1 |
| Polar Surface Area: 42.09 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.51 | Np Likeness Score: 1.36 |
References
| 1. Thongthoom T, Promsuwan P, Yenjai C.. (2011) Synthesis and cytotoxic activity of the heptaphylline and 7-methoxyheptaphylline series., 46 (9): [PMID:21641693] [10.1016/j.ejmech.2011.05.041] |
Source
Source(1):