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ID: ALA1161511
Max Phase: Preclinical
Molecular Formula: C12H18Br2N2O
Molecular Weight: 366.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCCOc1c(Br)cc(CCN)cc1Br
Standard InChI: InChI=1S/C12H18Br2N2O/c13-10-7-9(3-5-16)8-11(14)12(10)17-6-2-1-4-15/h7-8H,1-6,15-16H2
Standard InChI Key: GFVJTTIBEQLPHA-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H460 60772 Activities
MCF7 126967 Activities
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SF-268 49410 Activities
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Associated Targets(non-human)
Amphibalanus amphitrite 109 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: 366.10 | Molecular Weight (Monoisotopic): 363.9786 | AlogP: 2.83 | #Rotatable Bonds: 7 |
| Polar Surface Area: 61.27 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.34 | CX LogP: 2.55 | CX LogD: -2.35 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.73 | Np Likeness Score: 0.36 |
References
| 1. Schoenfeld RC, Conova S, Rittschof D, Ganem B.. (2002) Cytotoxic, antifouling bromotyramines: a synthetic study on simple marine natural products and Their analogues., 12 (5): [PMID:11859011] [10.1016/s0960-894x(02)00022-7] |
Source
Source(1):