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ID: ALA3608816
Max Phase: Preclinical
Molecular Formula: C20H16N2O3
Molecular Weight: 332.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1Cn1c2ccccc2c2cc(C(=O)O)ncc21
Standard InChI: InChI=1S/C20H16N2O3/c1-25-19-9-5-2-6-13(19)12-22-17-8-4-3-7-14(17)15-10-16(20(23)24)21-11-18(15)22/h2-11H,12H2,1H3,(H,23,24)
Standard InChI Key: CFDRABDCZPPRKA-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: 332.36 | Molecular Weight (Monoisotopic): 332.1161 | AlogP: 3.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.35 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.34 | CX Basic pKa: 5.39 | CX LogP: 2.49 | CX LogD: 0.65 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -0.62 |
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):