| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5265983
Max Phase: Preclinical
Molecular Formula: C29H48N8O9
Molecular Weight: 652.75
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC1=O
Standard InChI: InChI=1S/C29H48N8O9/c1-13(2)10-17-26(43)34-18(11-20(30)39)25(42)32-15(5)24(41)35-22(14(3)4)28(45)36-23(16(6)38)29(46)37-9-7-8-19(37)27(44)31-12-21(40)33-17/h13-19,22-23,38H,7-12H2,1-6H3,(H2,30,39)(H,31,44)(H,32,42)(H,33,40)(H,34,43)(H,35,41)(H,36,45)/t15-,16+,17-,18-,19-,22-,23-/m0/s1
Standard InChI Key: CWZRZUFYUGJERT-WRCKMSFESA-N
Associated Targets(Human)
KB 17409 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 |
|---|
Properties
| Molecular Weight: 652.75 | Molecular Weight (Monoisotopic): 652.3544 | AlogP: -3.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 258.23 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.43 | CX Basic pKa: | CX LogP: -3.99 | CX LogD: -3.99 |
| Aromatic Rings: 0 | Heavy Atoms: 46 | QED Weighted: 0.14 | Np Likeness Score: 1.41 |
References
| 1. Dahiya R, Dahiya S.. (2021) Natural bioeffective cyclooligopeptides from plant seeds of Annona genus., 214 [PMID:33540356] [10.1016/j.ejmech.2021.113221] |
Source
Source(1):