ID: ALA1738948
Cas Number: 106402-05-5
PubChem CID: 11712472
Product Number: N465698, Order Now?
Max Phase: Preclinical
Molecular Formula: C21H40O11
Molecular Weight: 468.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C21H40O11/c1-2-3-4-5-6-7-8-9-29-20-18(28)16(26)19(13(11-23)31-20)32-21-17(27)15(25)14(24)12(10-22)30-21/h12-28H,2-11H2,1H3/t12-,13-,14-,15+,16-,17-,18-,19-,20-,21-/m1/s1
Standard InChI Key: KCCBGPCYGBPHBR-ZESVGKPKSA-N
Molfile:
RDKit 2D
32 33 0 0 0 0 0 0 0 0999 V2000
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6004 2.9949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9485 5.8369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2720 5.8530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6149 7.1949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3092 5.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1918 1.7829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6108 5.9949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9072 5.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9020 3.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1977 2.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3039 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 -5.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6078 -5.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6109 -7.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9117 -8.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9148 -9.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2157 -10.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3383 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5973 1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5956 2.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2188 -11.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2588 -12.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0
16 2 1 0
3 5 1 0
3 28 1 6
5 14 1 1
5 7 1 0
7 29 1 6
9 6 1 6
9 13 1 0
7 10 1 0
1 11 1 0
11 10 1 0
18 12 1 0
13 8 1 1
17 14 1 6
15 4 1 6
13 15 1 0
15 16 1 0
16 18 1 1
17 2 1 0
17 9 1 0
11 19 1 6
20 19 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
31 26 1 0
1 27 1 1
29 30 1 0
31 32 1 0
M END| 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: 468.54 | Molecular Weight (Monoisotopic): 468.2571 | AlogP: -1.62 | #Rotatable Bonds: 13 |
| Polar Surface Area: 178.53 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.94 | CX Basic pKa: ┄ | CX LogP: -0.51 | CX LogD: -0.51 |
| Aromatic Rings: ┄ | Heavy Atoms: 32 | QED Weighted: 0.15 | Np Likeness Score: 1.63 |
| 1. Rübbelke M, Hamilton J, Binder F, Bauer M, King J, Nar H, Zeeb M.. (2021) Discovery and Structure-Based Optimization of Fragments Binding the Mixed Lineage Kinase Domain-like Protein Executioner Domain. , 64 (21.0): [PMID:34672548] [10.1021/acs.jmedchem.1c00686] |
Source(1):