| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ixocarpalactone A
ID: ALA5269783
Chembl Id: CHEMBL5269783
Max Phase: Preclinical
Molecular Formula: C28H40O8
Molecular Weight: 504.62
Associated Items:
Names and Identifiers
Canonical SMILES: C[C@H]1C(=O)OC([C@@H](O)[C@](C)(O)C2[C@@H](O)CC3C4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)C4CC[C@@]32C)[C@@H]1C
Standard InChI: InChI=1S/C28H40O8/c1-12-13(2)24(33)35-21(12)23(32)27(5,34)22-17(29)11-16-14-10-20-28(36-20)19(31)7-6-18(30)26(28,4)15(14)8-9-25(16,22)3/h6-7,12-17,19-23,29,31-32,34H,8-11H2,1-5H3/t12-,13-,14?,15?,16?,17+,19+,20-,21?,22?,23-,25+,26+,27-,28-/m1/s1
Standard InChI Key: PHBPDHFIJFLEGD-IITWGKNHSA-N
Alternative Forms
Associated Targets(Human)
PHGDH Tchem D-3-phosphoglycerate dehydrogenase (883 Activities)
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Calculated Properties
| Molecular Weight: 504.62 | Molecular Weight (Monoisotopic): 504.2723 | AlogP: 1.37 | #Rotatable Bonds: 3 |
| Polar Surface Area: 136.82 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.82 | CX Basic pKa: ┄ | CX LogP: 1.40 | CX LogD: 1.40 |
| Aromatic Rings: ┄ | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: 3.62 |
References
| 1. Zhao JY, Feng KR, Wang F, Zhang JW, Cheng JF, Lin GQ, Gao D, Tian P.. (2021) A retrospective overview of PHGDH and its inhibitors for regulating cancer metabolism., 217 [PMID:33756126] [10.1016/j.ejmech.2021.113379] |
Source
Source(1):