ID: ALA2289056
Max Phase: Preclinical
Molecular Formula: C31H45Cl3N6O12
Molecular Weight: 800.09
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C1OC2=C(CC(C(=O)O)NC(=O)/C(=C/Cl)NC(=O)C1NC(=O)C(NC(=O)C(CC(C)C(Cl)Cl)NC(=O)C(O)O)C(O)CCCN)C(=O)CC2
Standard InChI: InChI=1S/C31H45Cl3N6O12/c1-12(2)23-22(28(46)38-17(11-32)26(44)37-16(30(48)49)10-14-18(41)6-7-20(14)52-23)40-27(45)21(19(42)5-4-8-35)39-25(43)15(9-13(3)24(33)34)36-29(47)31(50)51/h11-13,15-16,19,21-24,31,42,50-51H,4-10,35H2,1-3H3,(H,36,47)(H,37,44)(H,38,46)(H,39,43)(H,40,45)(H,48,49)/b17-11-
Standard InChI Key: YTVZGOJWFDPCMG-BOPFTXTBSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 800.09 | Molecular Weight (Monoisotopic): 798.2161 | AlogP: -1.49 | #Rotatable Bonds: 15 |
| Polar Surface Area: 295.81 | Molecular Species: ZWITTERION | HBA: 12 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 11 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.83 | CX Basic pKa: 9.86 | CX LogP: -4.74 | CX LogD: -4.74 |
| Aromatic Rings: 0 | Heavy Atoms: 52 | QED Weighted: 0.05 | Np Likeness Score: 1.11 |
| 1. MIYAGAWA H, ISHIHARA A, KUWAHARA Y, UENO T, MAYAMA S. (1996) Comparative Studies of Elicitors That Induce Phytoalexin in Oats, 21 (2): [10.1584/jpestics.21.203] |
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