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ID: ALA2088866
Max Phase: Preclinical
Molecular Formula: C15H13Br2N3O2
Molecular Weight: 427.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NCC/C(=N\OCc2ccccc2)c2c1[nH]c(Br)c2Br
Standard InChI: InChI=1S/C15H13Br2N3O2/c16-12-11-10(20-22-8-9-4-2-1-3-5-9)6-7-18-15(21)13(11)19-14(12)17/h1-5,19H,6-8H2,(H,18,21)/b20-10+
Standard InChI Key: JCOOPZOHGNYNPK-KEBDBYFISA-N
Associated Targets(Human)
A549 127892 Activities
LoVo 4724 Activities
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MCF7 126967 Activities
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PC-3 62116 Activities
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Cyclin-dependent kinase 2/cyclin A 2220 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
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Properties
| Molecular Weight: 427.10 | Molecular Weight (Monoisotopic): 424.9375 | AlogP: 3.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.69 | CX Basic pKa: 1.13 | CX LogP: 2.89 | CX LogD: 2.89 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: 0.44 |
References
| 1. White AW, Carpenter N, Lottin JR, McClelland RA, Nicholson RI.. (2012) Synthesis and evaluation of novel anti-proliferative pyrroloazepinone and indoloazepinone oximes derived from the marine natural product hymenialdisine., 56 [PMID:22995819] [10.1016/j.ejmech.2012.08.022] |
Source
Source(1):