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ID: ALA239894
Max Phase: Preclinical
Molecular Formula: C20H21N5O4
Molecular Weight: 395.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2c(C#N)c(N)nc(N3CCOCC3)c2C#N)cc(OC)c1OC
Standard InChI: InChI=1S/C20H21N5O4/c1-26-15-8-12(9-16(27-2)18(15)28-3)17-13(10-21)19(23)24-20(14(17)11-22)25-4-6-29-7-5-25/h8-9H,4-7H2,1-3H3,(H2,23,24)
Standard InChI Key: GXVDUQFXCRLSSI-UHFFFAOYSA-N
Associated Targets(Human)
HCC 2998 41480 Activities
SR 39847 Activities
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COLO 205 50209 Activities
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SNB-75 44215 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 395.42 | Molecular Weight (Monoisotopic): 395.1594 | AlogP: 1.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 126.65 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.48 | CX LogP: 1.89 | CX LogD: 1.89 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.81 | Np Likeness Score: -0.85 |
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):