| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4744562
Max Phase: Preclinical
Molecular Formula: C31H40O9
Molecular Weight: 556.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CCC[C@@]4(COC(C)=O)[C@@H]2[C@@H](O)C[C@H]1[C@H]3OC(=O)c1ccc(OC)c(OC)c1
Standard InChI: InChI=1S/C31H40O9/c1-16-19-13-20(33)25-30(15-39-17(2)32)11-7-10-29(3,4)23(30)14-24(34)31(25,26(16)35)27(19)40-28(36)18-8-9-21(37-5)22(12-18)38-6/h8-9,12,19-20,23-25,27,33-34H,1,7,10-11,13-15H2,2-6H3/t19-,20+,23-,24-,25+,27-,30+,31-/m1/s1
Standard InChI Key: KLQHMSWTUKCVGN-QXGFRFRESA-N
Associated Targets(Human)
ECa-109 cell line 1254 Activities
TE-1 337 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MGC-803 6426 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: Unknown | 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: 556.65 | Molecular Weight (Monoisotopic): 556.2672 | AlogP: 3.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 128.59 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.40 | Np Likeness Score: 2.40 |
References
| 1. Huo JF,Hu TX,Dong YL,Zhao JZ,Liu XJ,Li LL,Zhang XY,Li YF,Liu HM,Ke Y,Wang C. (2020) Synthesis and in vitro and in vivo biological evaluation of novel derivatives of flexicaulin A as antiproliferative agents., 208 [PMID:32883640] [10.1016/j.ejmech.2020.112789] |
Source
Source(1):