| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288331
Max Phase: Preclinical
Molecular Formula: C33H51NO8
Molecular Weight: 589.77
Associated Items:
Representations
Canonical SMILES: CCC[C@H](O)[C@@H](C)C(=O)NC/C=C\C[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)C/C=C\C[C@H](C)[C@H]1Cc2cc(OC)cc(O)c2C(=O)O1
Standard InChI: InChI=1S/C33H51NO8/c1-7-12-26(35)23(5)32(39)34-16-11-10-14-21(3)31(38)22(4)27(36)15-9-8-13-20(2)29-18-24-17-25(41-6)19-28(37)30(24)33(40)42-29/h8-11,17,19-23,26-27,29,31,35-38H,7,12-16,18H2,1-6H3,(H,34,39)/b9-8-,11-10-/t20-,21+,22+,23+,26-,27-,29+,31+/m0/s1
Standard InChI Key: MXMBYAYSVKOAKI-AUCOEVCUSA-N
Associated Targets(non-human)
L929 3802 Activities
Molecule Features
| Natural Product: No | 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 |
|---|
Properties
| Molecular Weight: 589.77 | Molecular Weight (Monoisotopic): 589.3615 | AlogP: 4.31 | #Rotatable Bonds: 17 |
| Polar Surface Area: 145.55 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.56 | CX Basic pKa: | CX LogP: 5.25 | CX LogD: 5.25 |
| Aromatic Rings: 1 | Heavy Atoms: 42 | QED Weighted: 0.13 | Np Likeness Score: 1.83 |
References
| 1. Patel BA, D'Amico TL, Blagg BSJ.. (2020) Natural products and other inhibitors of F1FO ATP synthase., 207 [PMID:32942072] [10.1016/j.ejmech.2020.112779] |
Source
Source(1):