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ID: ALA2235178
Max Phase: Preclinical
Molecular Formula: C17H12N2O2S
Molecular Weight: 308.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(-c3cccs3)[nH]c(=O)c2C#N)cc1
Standard InChI: InChI=1S/C17H12N2O2S/c1-21-12-6-4-11(5-7-12)13-9-15(16-3-2-8-22-16)19-17(20)14(13)10-18/h2-9H,1H3,(H,19,20)
Standard InChI Key: CLROQEXHVBQCSJ-UHFFFAOYSA-N
Associated Targets(Human)
OVCAR-4 44535 Activities
SR 39847 Activities
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HL-60(TB) 4309 Activities
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SNB-75 44215 Activities
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CCRF-CEM 65223 Activities
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RPMI-8226 44974 Activities
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T47D 39041 Activities
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BT-549 31254 Activities
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MDA-MB-231 73002 Activities
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UO-31 46270 Activities
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A498 42825 Activities
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OVCAR-3 48710 Activities
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IGROV-1 47897 Activities
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UACC-62 47335 Activities
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SF-539 44845 Activities
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SF-268 49410 Activities
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HCC 2998 41480 Activities
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EKVX 44102 Activities
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HOP-92 41141 Activities
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HOP-62 47048 Activities
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HepG2 196354 Activities
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HCT-116 91556 Activities
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MCF7 126967 Activities
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Serine/threonine-protein kinase PIM1 9629 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: 308.36 | Molecular Weight (Monoisotopic): 308.0619 | AlogP: 3.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.81 | CX Basic pKa: | CX LogP: 2.40 | CX LogD: 1.87 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.80 | Np Likeness Score: -1.42 |
References
| 1. Rostom SAF, Faidallah HM, Al-Saadi MS. (2011) A facile synthesis of some 3-cyano-1,4,6-trisubstituted-2(1H)-pyridinones and their biological evaluation as anticancer agents, 20 (8): [10.1007/s00044-010-9469-0] |
| 2. Abouzid KAM, Al-Ansary GH, El-Naggar AM.. (2017) Eco-friendly synthesis of novel cyanopyridine derivatives and their anticancer and PIM-1 kinase inhibitory activities., 134 [PMID:28431341] [10.1016/j.ejmech.2017.04.024] |
Source
Source(1):