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ID: ALA2088872
Max Phase: Preclinical
Molecular Formula: C16H21Br2N3O2
Molecular Weight: 447.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(Br)c(Br)c2c1C(=O)NCC/C2=N\OCC1CCCCC1
Standard InChI: InChI=1S/C16H21Br2N3O2/c1-21-14-12(13(17)15(21)18)11(7-8-19-16(14)22)20-23-9-10-5-3-2-4-6-10/h10H,2-9H2,1H3,(H,19,22)/b20-11+
Standard InChI Key: SZNFYQHKAMRORT-RGVLZGJSSA-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: 447.17 | Molecular Weight (Monoisotopic): 445.0001 | AlogP: 3.98 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.62 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.38 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.71 | Np Likeness Score: 0.05 |
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):