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ID: ALA3608813
Max Phase: Preclinical
Molecular Formula: C20H17N3O2
Molecular Weight: 331.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cc2c3ccccc3n(Cc3ccncc3)c2cn1
Standard InChI: InChI=1S/C20H17N3O2/c1-2-25-20(24)17-11-16-15-5-3-4-6-18(15)23(19(16)12-22-17)13-14-7-9-21-10-8-14/h3-12H,2,13H2,1H3
Standard InChI Key: JYSCFBWYTYFPQN-UHFFFAOYSA-N
Associated Targets(Human)
HL-60 (67320 Activities)
A498 (42825 Activities)
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COLO 205 (50209 Activities)
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SK-OV-3 (52876 Activities)
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Detroit 551 (346 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: 331.38 | Molecular Weight (Monoisotopic): 331.1321 | AlogP: 3.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.50 | CX LogP: 3.15 | CX LogD: 3.14 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -0.88 |
References
| 1. Chen YF, Lin YC, Chen JP, Chan HC, Hsu MH, Lin HY, Kuo SC, Huang LJ.. (2015) Synthesis and biological evaluation of novel 3,9-substituted β-carboline derivatives as anticancer agents., 25 (18): [PMID:26235951] [10.1016/j.bmcl.2015.07.058] |
Source
Source(1):