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ID: ALA2435123
Max Phase: Preclinical
Molecular Formula: C28H33ClN2O5
Molecular Weight: 477.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc3[n+](cc2c1OCCOCCN1CCCCC1)CCc1cc2c(cc1-3)OCO2.[Cl-]
Standard InChI: InChI=1S/C28H33N2O5.ClH/c1-31-25-6-5-20-15-24-22-17-27-26(34-19-35-27)16-21(22)7-10-30(24)18-23(20)28(25)33-14-13-32-12-11-29-8-3-2-4-9-29;/h5-6,15-18H,2-4,7-14,19H2,1H3;1H/q+1;/p-1
Standard InChI Key: MVVGTEDNPLCLTL-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
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Properties
| Molecular Weight: 477.58 | Molecular Weight (Monoisotopic): 477.2384 | AlogP: 3.97 | #Rotatable Bonds: 8 |
| Polar Surface Area: 53.27 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.96 | CX LogP: -0.46 | CX LogD: -2.03 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.36 | Np Likeness Score: 0.37 |
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):