ID: ALA4515150
PubChem CID: 155539460
Max Phase: Preclinical
Molecular Formula: C44H68O15
Molecular Weight: 837.01
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C1C[C@H]2C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O[C@@H](CO)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O4)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(C)=O)C3(C)C
Standard InChI: InChI=1S/C44H68O15/c1-9-10-11-12-13-14-37(48)57-40-29(20-38(49)53-8)19-32-23-35(26-45)56-39(50)22-30(47)21-33-24-36(54-28(3)46)42(6,7)43(51,58-33)25-34-18-27(2)17-31(55-34)15-16-41(4,5)44(40,52)59-32/h15-16,20,30-36,40,45,47,51-52H,2,9-14,17-19,21-26H2,1,3-8H3/b16-15+,29-20+/t30-,31+,32+,33-,34+,35-,36+,40+,43+,44-/m1/s1
Standard InChI Key: UDSQPXVXFQXRAO-AQLDYIDOSA-N
Molfile:
RDKit 2D
63 66 0 0 0 0 0 0 0 0999 V2000
5.1218 -3.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1218 -3.8694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8347 -4.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5475 -3.8694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5475 -3.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8347 -2.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2642 -2.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9782 -3.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9705 -3.8790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6805 -4.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3953 -3.8866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3997 -3.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6893 -2.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8347 -5.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5500 -5.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5500 -6.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2654 -6.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2596 -7.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9708 -7.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6885 -7.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9748 -6.3402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6750 -5.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3834 -5.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1014 -5.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8139 -5.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5320 -5.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8085 -6.3712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0904 -6.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0848 -7.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3779 -6.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6639 -6.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7974 -8.0218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9677 -8.8179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6814 -9.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6783 -10.0606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3941 -8.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3879 -10.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5423 -7.9894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5385 -8.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8214 -9.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2519 -9.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1079 -8.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3907 -9.2194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6815 -8.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9643 -9.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2510 -8.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5338 -9.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7233 -6.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1296 -7.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2578 -5.9306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6678 -5.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1177 -4.6864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3894 -4.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3728 -7.1789 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5402 -2.2229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7885 -2.1939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1134 -2.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2738 -1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0949 -1.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4100 -2.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8219 -3.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5357 -2.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8166 -3.8905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 6 1 0
2 3 1 0
3 4 1 0
5 4 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
8 13 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
3 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 1 0
17 21 1 0
18 19 1 0
19 20 1 0
20 31 1 0
31 21 1 0
10 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
28 27 1 0
28 29 1 1
28 30 1 0
31 30 1 0
29 32 1 0
19 33 2 0
33 34 1 0
34 35 1 0
34 36 2 0
35 37 1 0
18 38 1 6
38 39 1 0
39 40 1 0
39 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
16 48 1 0
16 49 1 0
17 50 1 1
23 51 1 6
3 52 1 6
10 53 1 6
31 54 1 1
5 55 1 6
8 56 1 6
12 57 1 1
13 58 1 0
13 59 1 0
1 60 2 0
57 61 1 0
61 62 1 0
61 63 2 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: 837.01 | Molecular Weight (Monoisotopic): 836.4558 | AlogP: 4.80 | #Rotatable Bonds: 10 |
| Polar Surface Area: 213.81 | Molecular Species: NEUTRAL | HBA: 15 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.59 | CX Basic pKa: ┄ | CX LogP: 4.95 | CX LogD: 4.95 |
| Aromatic Rings: ┄ | Heavy Atoms: 59 | QED Weighted: 0.08 | Np Likeness Score: 1.95 |
| 1. Staveness D, Abdelnabi R, Schrier AJ, Loy BA, Verma VA, DeChristopher BA, Near KE, Neyts J, Delang L, Leyssen P, Wender PA.. (2016) Simplified Bryostatin Analogues Protect Cells from Chikungunya Virus-Induced Cell Death., 79 (4): [PMID:26900625] [10.1021/acs.jnatprod.5b01016] |
Source(1):