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ID: ALA2088863
Max Phase: Preclinical
Molecular Formula: C13H13N3O2
Molecular Weight: 243.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c2c(c3ccccc31)/C(=N/O)CCNC2=O
Standard InChI: InChI=1S/C13H13N3O2/c1-16-10-5-3-2-4-8(10)11-9(15-18)6-7-14-13(17)12(11)16/h2-5,18H,6-7H2,1H3,(H,14,17)/b15-9+
Standard InChI Key: FCEZQGPVILXXQR-OQLLNIDSSA-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: 243.27 | Molecular Weight (Monoisotopic): 243.1008 | AlogP: 1.49 | #Rotatable Bonds: 0 |
| Polar Surface Area: 66.62 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.40 | CX Basic pKa: | CX LogP: 0.80 | CX LogD: 0.79 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.54 | Np Likeness Score: 0.14 |
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):