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ID: ALA2435126
Max Phase: Preclinical
Molecular Formula: C25H27ClN2O5
Molecular Weight: 435.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc3[n+](cc2c1OCCN1CCOCC1)CCc1cc2c(cc1-3)OCO2.[Cl-]
Standard InChI: InChI=1S/C25H27N2O5.ClH/c1-28-22-3-2-17-12-21-19-14-24-23(31-16-32-24)13-18(19)4-5-27(21)15-20(17)25(22)30-11-8-26-6-9-29-10-7-26;/h2-3,12-15H,4-11,16H2,1H3;1H/q+1;/p-1
Standard InChI Key: CIFLMGXYNLOCLI-UHFFFAOYSA-M
Associated Targets(Human)
KB 17409 Activities
Bel-7402 4577 Activities
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BGC-823 3035 Activities
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HL-60 67320 Activities
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Associated Targets(non-human)
DNA 1199 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: 435.50 | Molecular Weight (Monoisotopic): 435.1914 | AlogP: 2.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 53.27 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.21 | CX LogP: -1.48 | CX LogD: -1.51 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.57 | Np Likeness Score: 0.42 |
References
| 1. Liu C, Liu S, Wang Y, Wang S, Zhang J, Li S, Qin X, Li X, Wang K, Zhou Q. (2013) Synthesis, cytotoxicity, and DNA-binding property of berberine derivatives, [10.1007/s00044-013-0796-9] |
Source
Source(1):