| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ISO-ISARIIN B
ID: ALA2272093
Max Phase: Preclinical
Molecular Formula: C30H53N5O7
Molecular Weight: 595.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC(C)C1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)O1
Standard InChI: InChI=1S/C30H53N5O7/c1-10-11-12-19(8)22-14-23(36)31-15-24(37)34-25(17(4)5)29(40)33-21(13-16(2)3)28(39)32-20(9)27(38)35-26(18(6)7)30(41)42-22/h16-22,25-26H,10-15H2,1-9H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)(H,35,38)/t19?,20-,21+,22?,25-,26+/m0/s1
Standard InChI Key: DSWZWPQYGALTJZ-YLYRUQHFSA-N
Associated Targets(non-human)
Sitophilus 2 Activities
Molecule Features
| Natural Product: Yes | 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: 595.78 | Molecular Weight (Monoisotopic): 595.3945 | AlogP: 1.56 | #Rotatable Bonds: 8 |
| Polar Surface Area: 171.80 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.78 | CX Basic pKa: | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 0 | Heavy Atoms: 42 | QED Weighted: 0.27 | Np Likeness Score: 1.86 |
References
| 1. Langenfeld A, Blond A, Gueye S, Herson P, Nay B, Dupont J, Prado S.. (2011) Insecticidal cyclodepsipeptides from Beauveria felina., 74 (4): [PMID:21438588] [10.1021/np100890n] |
Source
Source(1):