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ID: ALA1818863
Max Phase: Preclinical
Molecular Formula: C19H19Br2NO4
Molecular Weight: 485.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2[nH]c3c(CC(Br)C(C)(C)O)c(O)c(C=O)cc3c2cc1Br
Standard InChI: InChI=1S/C19H19Br2NO4/c1-19(2,25)16(21)6-12-17-11(4-9(8-23)18(12)24)10-5-13(20)15(26-3)7-14(10)22-17/h4-5,7-8,16,22,24-25H,6H2,1-3H3
Standard InChI Key: APDFFKOKRGUFJW-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: 485.17 | Molecular Weight (Monoisotopic): 482.9681 | AlogP: 4.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.19 | CX Basic pKa: | CX LogP: 4.89 | CX LogD: 4.82 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.36 | Np Likeness Score: 0.96 |
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):