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ID: ALA4061893
Max Phase: Preclinical
Molecular Formula: C24H40N2O2
Molecular Weight: 388.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)NC(=O)NCCCC)[C@@H]2CC[C@]1(O)C3
Standard InChI: InChI=1S/C24H40N2O2/c1-5-6-14-25-20(27)26-22(4)11-7-10-21(3)18(22)8-12-23-15-17(2)24(28,16-23)13-9-19(21)23/h18-19,28H,2,5-16H2,1,3-4H3,(H2,25,26,27)/t18-,19-,21+,22+,23+,24-/m0/s1
Standard InChI Key: OUNUHYQEJOFMPD-YXWUXENJSA-N
Associated Targets(Human)
Huh-7 12904 Activities
Nuclear factor NF-kappa-B p65 subunit 627 Activities
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NF-kappaB inhibitor alpha 187 Activities
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Mitogen-activated protein kinase; ERK1/ERK2 651 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: 388.60 | Molecular Weight (Monoisotopic): 388.3090 | AlogP: 4.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.36 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: 1.76 |
References
| 1. Lin SJ, Su TC, Chu CN, Chang YC, Yang LM, Kuo YC, Huang TJ.. (2016) Synthesis of C-4-Substituted Steviol Derivatives and Their Inhibitory Effects against Hepatitis B Virus., 79 (12): [PMID:27936691] [10.1021/acs.jnatprod.6b00671] |
Source
Source(1):