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ID: ALA2435121
Max Phase: Preclinical
Molecular Formula: C30H37ClN2O6
Molecular Weight: 521.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc3[n+](cc2c1OCCOCCOCCN1CCCCC1)CCc1cc2c(cc1-3)OCO2.[Cl-]
Standard InChI: InChI=1S/C30H37N2O6.ClH/c1-33-27-6-5-22-17-26-24-19-29-28(37-21-38-29)18-23(24)7-10-32(26)20-25(22)30(27)36-16-15-35-14-13-34-12-11-31-8-3-2-4-9-31;/h5-6,17-20H,2-4,7-16,21H2,1H3;1H/q+1;/p-1
Standard InChI Key: ZAEARLJZVGUZJU-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: 521.63 | Molecular Weight (Monoisotopic): 521.2646 | AlogP: 3.99 | #Rotatable Bonds: 11 |
| Polar Surface Area: 62.50 | Molecular Species: BASE | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.96 | CX LogP: -0.51 | CX LogD: -2.08 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.28 | Np Likeness Score: 0.34 |
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):