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ID: ALA5182463
Max Phase: Preclinical
Molecular Formula: C30H42N2O4
Molecular Weight: 494.68
Associated Items:
Representations
Canonical SMILES: CCCCCN(CCCCC)c1cc(OC)c(OC)c2c1CC1c3cc4c(cc3CCN1C2)OCO4
Standard InChI: InChI=1S/C30H42N2O4/c1-5-7-9-12-31(13-10-8-6-2)26-18-29(33-3)30(34-4)24-19-32-14-11-21-15-27-28(36-20-35-27)17-22(21)25(32)16-23(24)26/h15,17-18,25H,5-14,16,19-20H2,1-4H3
Standard InChI Key: BRJJPMVLBBXQRV-UHFFFAOYSA-N
Associated Targets(Human)
HCT-8 3484 Activities
Bel-7402 4577 Activities
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A549 127892 Activities
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HeLa 62764 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 494.68 | Molecular Weight (Monoisotopic): 494.3145 | AlogP: 6.27 | #Rotatable Bonds: 11 |
| Polar Surface Area: 43.40 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.86 | CX LogP: 6.73 | CX LogD: 6.72 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.34 | Np Likeness Score: 0.37 |
References
| 1. Gaba S, Saini A, Singh G, Monga V.. (2021) An insight into the medicinal attributes of berberine derivatives: A review., 38 [PMID:33848698] [10.1016/j.bmc.2021.116143] |
Source
Source(1):