| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4294490
Max Phase: Preclinical
Molecular Formula: C37H57NO6
Molecular Weight: 611.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(CC(=O)OCC(=O)C(C)(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]32C)[C@@]1(C)CC#N)C(=O)O
Standard InChI: InChI=1S/C37H57NO6/c1-31(2)14-16-37-17-15-35(8)23(28(37)29(31)44-22-37)10-11-25-34(7,18-19-38)24(12-13-36(25,35)9)33(5,6)26(39)21-43-27(40)20-32(3,4)30(41)42/h23-25,28-29H,10-18,20-22H2,1-9H3,(H,41,42)/t23-,24+,25-,28+,29-,34+,35-,36-,37-/m1/s1
Standard InChI Key: AMCSLASOWVLTKG-PKRPDVEBSA-N
Associated Targets(Human)
HEp-2 3859 Activities
HCT-116 91556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
RD 1212 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MCF7 126967 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 611.86 | Molecular Weight (Monoisotopic): 611.4186 | AlogP: 7.61 | #Rotatable Bonds: 8 |
| Polar Surface Area: 113.69 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.11 | CX Basic pKa: | CX LogP: 7.04 | CX LogD: 3.95 |
| Aromatic Rings: 0 | Heavy Atoms: 44 | QED Weighted: 0.28 | Np Likeness Score: 2.04 |
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):