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ID: ALA2088873
Max Phase: Preclinical
Molecular Formula: C20H25N3O2
Molecular Weight: 339.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c2c(c3ccccc31)/C(=N/OCC1CCCCC1)CCNC2=O
Standard InChI: InChI=1S/C20H25N3O2/c1-23-17-10-6-5-9-15(17)18-16(11-12-21-20(24)19(18)23)22-25-13-14-7-3-2-4-8-14/h5-6,9-10,14H,2-4,7-8,11-13H2,1H3,(H,21,24)/b22-16+
Standard InChI Key: QKKYQVLNCDGTBG-CJLVFECKSA-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
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Mechanisms of Action
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Properties
| Molecular Weight: 339.44 | Molecular Weight (Monoisotopic): 339.1947 | AlogP: 3.61 | #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: 2.73 | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -0.08 |
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):