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ID: ALA3290685
Max Phase: Preclinical
Molecular Formula: C39H54O3
Molecular Weight: 570.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Standard InChI: InChI=1S/C39H54O3/c1-26(25-40)28-17-20-36(4)23-24-38(6)29(34(28)36)14-15-31-37(5)21-19-32(35(2,3)30(37)18-22-39(31,38)7)42-33(41)16-13-27-11-9-8-10-12-27/h8-13,16,25,28-32,34H,1,14-15,17-24H2,2-7H3/b16-13+/t28-,29+,30-,31+,32-,34+,36+,37-,38+,39+/m0/s1
Standard InChI Key: ACDMVTUFRXNZTM-KZLZZLGBSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
L6 7924 Activities
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Solute carrier family 2, facilitated glucose transporter member 4 143 Activities
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AMP-activated protein kinase, alpha-1 subunit 10 Activities
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3T3-L1 3664 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: 570.86 | Molecular Weight (Monoisotopic): 570.4073 | AlogP: 9.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 9.52 | CX LogD: 9.52 |
| Aromatic Rings: 1 | Heavy Atoms: 42 | QED Weighted: 0.20 | Np Likeness Score: 2.55 |
References
| 1. Khan MF, Maurya CK, Dev K, Arha D, Rai AK, Tamrakar AK, Maurya R.. (2014) Design and synthesis of lupeol analogues and their glucose uptake stimulatory effect in L6 skeletal muscle cells., 24 (12): [PMID:24813738] [10.1016/j.bmcl.2014.04.059] |
Source
Source(1):