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ID: ALA4293009
Max Phase: Preclinical
Molecular Formula: C33H47NO6
Molecular Weight: 553.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C=O)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CC#N)[C@H](C(C)(C)C(=O)COC=O)CC[C@]43C)[C@@H]12
Standard InChI: InChI=1S/C33H47NO6/c1-21(18-35)22-10-13-33(28(38)39-7)15-14-31(5)23(27(22)33)8-9-25-30(4,16-17-34)24(11-12-32(25,31)6)29(2,3)26(37)19-40-20-36/h18,20,22-25,27H,1,8-16,19H2,2-7H3/t22-,23+,24-,25+,27+,30-,31+,32+,33-/m0/s1
Standard InChI Key: SKOVATIAHOGVMJ-KZDAZGORSA-N
Associated Targets(Human)
HEp-2 3859 Activities
HCT-116 91556 Activities
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RD 1212 Activities
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A549 127892 Activities
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MCF7 126967 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: 553.74 | Molecular Weight (Monoisotopic): 553.3403 | AlogP: 5.86 | #Rotatable Bonds: 9 |
| Polar Surface Area: 110.53 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.35 | CX LogD: 5.35 |
| Aromatic Rings: 0 | Heavy Atoms: 40 | QED Weighted: 0.20 | Np Likeness Score: 2.34 |
References
| 1. Eroshenko DV, Krainova GF, Konysheva AV, Dmitriev MV, Grishko VV.. (2018) Synthesis, modification, and cytotoxic evaluation of 2,3-secotriterpenic β-ketoesters., 28 (23-24): [PMID:30340899] [10.1016/j.bmcl.2018.10.014] |
Source
Source(1):