ID: ALA4745276
PubChem CID: 162649068
Max Phase: Preclinical
Molecular Formula: C24H29FO6
Molecular Weight: 432.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@@H]1CC=C2[C@]13C[C@@]1(O)OC(OC[C@@]2(C)[C@@]1(C)O)[C@@H]3OC(=O)CCc1cccc(F)c1
Standard InChI: InChI=1S/C24H29FO6/c1-14-7-9-17-21(2)13-29-20-19(23(14,17)12-24(28,31-20)22(21,3)27)30-18(26)10-8-15-5-4-6-16(25)11-15/h4-6,9,11,14,19-20,27-28H,7-8,10,12-13H2,1-3H3/t14-,19+,20?,21-,22-,23+,24-/m1/s1
Standard InChI Key: FMIHTMXYRZHOEN-OQIVGMQVSA-N
Molfile:
RDKit 2D
31 35 0 0 0 0 0 0 0 0999 V2000
17.6734 -8.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0848 -8.9564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4983 -8.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9614 -8.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6734 -7.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9614 -6.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2494 -8.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2494 -7.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4605 -7.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9728 -7.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4605 -8.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2453 -6.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9577 -6.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6660 -6.5914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3660 -6.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9535 -7.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6577 -5.9956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0411 -6.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9653 -9.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4660 -7.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8552 -5.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6417 -4.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2718 -6.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4750 -6.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8917 -6.7337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0970 -6.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5139 -7.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7273 -7.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5289 -8.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1085 -7.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7454 -8.9024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6
1 3 1 0
8 6 1 1
7 4 1 0
4 1 1 0
1 5 1 0
5 6 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 7 2 0
8 12 1 0
12 13 1 0
5 14 1 0
14 13 1 0
13 15 1 0
4 16 1 0
16 15 1 0
12 17 1 1
9 18 1 1
4 19 1 6
5 20 1 6
17 21 1 0
21 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 25 1 0
29 31 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: Unknown | 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: 432.49 | Molecular Weight (Monoisotopic): 432.1948 | AlogP: 2.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.87 | CX Basic pKa: ┄ | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.56 | Np Likeness Score: 1.70 |
| 1. Wen T,Chu J,Cheng W,Fu Y,Hu F,Yang R,Guo Y,Zhang Y,Liu J. (2021) Discovery, semisynthesis and neurite outgrowth-promoting activity of novel merrillianone/cycloparviforalone based esters as neurotrophic agents., 36 [PMID:33524533] [10.1016/j.bmcl.2021.127832] |
Source(1):