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ID: ALA2235187
Max Phase: Preclinical
Molecular Formula: C24H18BrN3O
Molecular Weight: 444.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cccc1-c1cc(-c2ccc(Br)cc2)n(Cc2ccccc2)c(=O)c1C#N
Standard InChI: InChI=1S/C24H18BrN3O/c1-27-13-5-8-22(27)20-14-23(18-9-11-19(25)12-10-18)28(24(29)21(20)15-26)16-17-6-3-2-4-7-17/h2-14H,16H2,1H3
Standard InChI Key: GODVSENRTLFEPI-UHFFFAOYSA-N
Associated Targets(Human)
HOP-92 41141 Activities
CCRF-CEM 65223 Activities
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RPMI-8226 44974 Activities
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PC-3 62116 Activities
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K562 73714 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: 444.33 | Molecular Weight (Monoisotopic): 443.0633 | AlogP: 5.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.72 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -1.15 |
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] |
Source
Source(1):