ID: ALA4855135
PubChem CID: 164612360
Max Phase: Preclinical
Molecular Formula: C46H59NO10
Molecular Weight: 785.98
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCCOC/C=C/COc3cccc2c3)cc1OC
Standard InChI: InChI=1S/C46H59NO10/c1-50-39-22-20-32(28-40(39)51-2)19-21-38-34-16-12-17-36(29-34)55-26-11-10-24-54-25-13-27-56-44-41(52-3)30-35(31-42(44)53-4)43(33-14-6-5-7-15-33)45(48)47-23-9-8-18-37(47)46(49)57-38/h10-12,16-17,20,22,28-31,33,37-38,43H,5-9,13-15,18-19,21,23-27H2,1-4H3/b11-10+/t37-,38+,43-/m0/s1
Standard InChI Key: WMULMJBGRBWPBD-HGTNHFRLSA-N
Molfile:
RDKit 2D
57 62 0 0 0 0 0 0 0 0999 V2000
37.3834 -12.7610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.6764 -13.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.6777 -13.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.9639 -12.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.9641 -11.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2640 -11.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5504 -11.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5497 -12.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2626 -13.1760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.2649 -14.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5500 -14.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.9737 -14.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.8371 -14.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8390 -13.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1260 -12.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4211 -13.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4214 -14.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1266 -14.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5523 -15.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8430 -15.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8449 -16.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5625 -16.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2756 -16.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2702 -15.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1299 -16.8716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.4212 -16.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.9771 -16.8631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.5659 -17.6902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.9786 -17.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.3910 -14.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.3923 -15.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1072 -13.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8123 -14.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.5162 -13.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.2279 -14.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.9396 -13.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.9387 -13.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.2209 -12.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.5119 -13.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.6551 -12.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42.3531 -13.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.2171 -11.9396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.9311 -11.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.6812 -15.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.6822 -16.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.3960 -16.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1143 -16.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1102 -15.6275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8197 -16.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.2752 -18.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1513 -18.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8355 -17.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.1713 -18.8805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.4738 -19.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2786 -18.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.7563 -18.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.0588 -19.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
4 2 1 1
4 5 1 0
4 9 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
10 12 2 0
11 13 1 6
13 14 1 0
13 18 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
11 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 19 1 0
21 25 1 0
25 26 1 0
23 27 1 0
22 28 1 0
27 29 1 0
3 30 1 0
30 31 1 0
30 32 1 6
32 33 1 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 34 1 0
37 40 1 0
40 41 1 0
38 42 1 0
42 43 1 0
31 44 2 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
48 31 1 0
47 49 1 0
28 50 1 0
49 52 1 0
51 52 1 0
51 53 2 0
53 54 1 0
50 55 1 0
54 56 1 0
56 57 1 0
57 55 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 785.98 | Molecular Weight (Monoisotopic): 785.4139 | AlogP: 8.42 | #Rotatable Bonds: 8 |
| Polar Surface Area: 111.22 | Molecular Species: NEUTRAL | HBA: 10 | HBD: ┄ |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 7.75 | CX LogD: 7.75 |
| Aromatic Rings: 3 | Heavy Atoms: 57 | QED Weighted: 0.16 | Np Likeness Score: 0.57 |
| 1. Bauder M, Meyners C, Purder PL, Merz S, Sugiarto WO, Voll AM, Heymann T, Hausch F.. (2021) Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors., 64 (6.0): [PMID:33666419] [10.1021/acs.jmedchem.0c02195] |
Source(1):