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ID: ALA394707
Max Phase: Preclinical
Molecular Formula: C16H14N6O
Molecular Weight: 306.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(N)nc(N2CCOCC2)c(C#N)c1-c1ccncc1
Standard InChI: InChI=1S/C16H14N6O/c17-9-12-14(11-1-3-20-4-2-11)13(10-18)16(21-15(12)19)22-5-7-23-8-6-22/h1-4H,5-8H2,(H2,19,21)
Standard InChI Key: FRGUWVSBJRBWNF-UHFFFAOYSA-N
Associated Targets(Human)
HCC 2998 41480 Activities
Malme-3M 44254 Activities
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IGROV-1 47897 Activities
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A498 42825 Activities
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T47D 39041 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: 306.33 | Molecular Weight (Monoisotopic): 306.1229 | AlogP: 1.31 | #Rotatable Bonds: 2 |
| Polar Surface Area: 111.85 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.10 | CX LogP: 1.15 | CX LogD: 1.15 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.89 | Np Likeness Score: -1.42 |
References
| 1. Cocco MT, Congiu C, Lilliu V, Onnis V.. (2007) Synthesis and in vitro antitumoral activity of new 3,5-dicyanopyridine derivatives., 15 (4): [PMID:17142048] [10.1016/j.bmc.2006.11.031] |
Source
Source(1):