ID: ALA2289057
Max Phase: Preclinical
Molecular Formula: C30H57N5O21
Molecular Weight: 823.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N)[C@H](O[C@H]3[C@H](O)[C@@H](N)[C@H](O[C@H]4[C@H](O)[C@@H](N)[C@H](O[C@H]5[C@H](O)[C@@H](N)C(O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C30H57N5O21/c31-11-18(43)22(7(2-37)48-26(11)47)53-28-13(33)20(45)24(9(4-39)50-28)55-30-15(35)21(46)25(10(5-40)52-30)56-29-14(34)19(44)23(8(3-38)51-29)54-27-12(32)17(42)16(41)6(1-36)49-27/h6-30,36-47H,1-5,31-35H2/t6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26?,27+,28+,29+,30+/m1/s1
Standard InChI Key: SNRMXXMATSAYCF-PPHBKGJPSA-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: 823.80 | Molecular Weight (Monoisotopic): 823.3546 | AlogP: -12.09 | #Rotatable Bonds: 13 |
| Polar Surface Area: 455.93 | Molecular Species: BASE | HBA: 26 | HBD: 17 |
| #RO5 Violations: 3 | HBA (Lipinski): 26 | HBD (Lipinski): 22 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.76 | CX Basic pKa: 9.06 | CX LogP: -10.55 | CX LogD: -15.69 |
| Aromatic Rings: 0 | Heavy Atoms: 56 | QED Weighted: 0.08 | Np Likeness Score: 0.74 |
| 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] |
Source(1):
