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ID: ALA2088747
Max Phase: Preclinical
Molecular Formula: C8H9N3O2
Molecular Weight: 179.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NCC/C(=N\O)c2cc[nH]c21
Standard InChI: InChI=1S/C8H9N3O2/c12-8-7-5(1-3-9-7)6(11-13)2-4-10-8/h1,3,9,13H,2,4H2,(H,10,12)/b11-6+
Standard InChI Key: DJDZZCQLICINQP-IZZDOVSWSA-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: 179.18 | Molecular Weight (Monoisotopic): 179.0695 | AlogP: 0.33 | #Rotatable Bonds: 0 |
| Polar Surface Area: 77.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.51 | CX Basic pKa: 0.41 | CX LogP: -0.45 | CX LogD: -0.45 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.40 | Np Likeness Score: 0.86 |
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):