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ID: ALA5290318
Max Phase: Preclinical
Molecular Formula: C27H31NO4
Molecular Weight: 433.55
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)C(Cc1ccc(OC)c(OCc3ccccc3)c1)N(C)CC2
Standard InChI: InChI=1S/C27H31NO4/c1-28-13-12-21-16-25(30-3)26(31-4)17-22(21)23(28)14-20-10-11-24(29-2)27(15-20)32-18-19-8-6-5-7-9-19/h5-11,15-17,23H,12-14,18H2,1-4H3
Standard InChI Key: VGJZVOUZZFXQBK-UHFFFAOYSA-N
Associated Targets(Human)
ABCB1 Tchem P-glycoprotein 1 (14716 Activities)
ECa-109 cell line (1254 Activities)
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HEK-293T (167025 Activities)
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GES1 (603 Activities)
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HK-2 (249 Activities)
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ABCG2 Tchem ATP-binding cassette sub-family G member 2 (4927 Activities)
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ABCC1 Tchem Multidrug resistance-associated protein 1 (2587 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: 433.55 | Molecular Weight (Monoisotopic): 433.2253 | AlogP: 5.06 | #Rotatable Bonds: 8 |
| Polar Surface Area: 40.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.05 | CX LogP: 5.12 | CX LogD: 4.38 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: 0.34 |
References
| 1. Zeng R, Yang XM, Li HW, Li X, Guan Y, Yu T, Yan P, Yuan W, Niu SL, Gu J, Chen YC, Ouyang Q.. (2023) Simplified Derivatives of Tetrandrine as Potent and Specific P-gp Inhibitors to Reverse Multidrug Resistance in Cancer Chemotherapy., 66 (6): [PMID:36892076] [10.1021/acs.jmedchem.2c02061] |
Source
Source(1):