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ID: ALA3608810
Max Phase: Preclinical
Molecular Formula: C24H24N2O5
Molecular Weight: 420.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cc2c3ccccc3n(Cc3cc(OC)c(OC)c(OC)c3)c2cn1
Standard InChI: InChI=1S/C24H24N2O5/c1-5-31-24(27)18-12-17-16-8-6-7-9-19(16)26(20(17)13-25-18)14-15-10-21(28-2)23(30-4)22(11-15)29-3/h6-13H,5,14H2,1-4H3
Standard InChI Key: BKUHCWHHPADIGP-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: 420.47 | Molecular Weight (Monoisotopic): 420.1685 | AlogP: 4.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 71.81 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.96 | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -0.48 |
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):