ID: ALA4858532
PubChem CID: 164609913
Max Phase: Preclinical
Molecular Formula: C44H55NO10
Molecular Weight: 757.92
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCC(=O)CCOc3cccc2c3)cc1OC
Standard InChI: InChI=1S/C44H55NO10/c1-49-37-19-17-29(25-38(37)50-2)16-18-36-31-13-10-14-34(26-31)53-23-20-33(46)21-24-54-40-28-32(27-39(51-3)42(40)52-4)41(30-11-6-5-7-12-30)43(47)45-22-9-8-15-35(45)44(48)55-36/h10,13-14,17,19,25-28,30,35-36,41H,5-9,11-12,15-16,18,20-24H2,1-4H3/t35-,36+,41-/m0/s1
Standard InChI Key: VHPLQZSHAKNOLI-KLBQNTFLSA-N
Molfile:
RDKit 2D
55 60 0 0 0 0 0 0 0 0999 V2000
38.7495 -23.8798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.0384 -24.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.0396 -25.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.3383 -23.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.3385 -23.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.6342 -22.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.9289 -23.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.9282 -23.8828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.6328 -24.2947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36.6351 -25.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.9285 -25.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.3481 -25.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.2114 -25.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2134 -24.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5127 -23.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8037 -24.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.8040 -25.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5133 -25.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.9308 -26.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2174 -26.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2193 -27.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.9410 -27.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.6458 -27.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.6404 -26.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5166 -27.9780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.8039 -27.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.3514 -27.9694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.9444 -28.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.3530 -28.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.7571 -25.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.7584 -26.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.4733 -25.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1702 -25.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.8782 -25.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5817 -25.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.2974 -25.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.2965 -24.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5747 -23.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.8738 -24.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.0006 -23.8798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43.7027 -24.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5708 -23.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42.2890 -22.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.0432 -26.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.0442 -27.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.7621 -27.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.4804 -27.5533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.4763 -26.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.1776 -27.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.1975 -28.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2342 -29.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.0657 -29.1936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.7808 -28.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.4976 -29.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.3667 -28.0693 0.0000 O 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
49 50 1 0
28 51 1 0
29 52 1 0
52 53 1 0
50 54 1 0
53 54 1 0
53 55 2 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 757.92 | Molecular Weight (Monoisotopic): 757.3826 | AlogP: 7.80 | #Rotatable Bonds: 8 |
| Polar Surface Area: 119.06 | 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: 7.36 | CX LogD: 7.36 |
| Aromatic Rings: 3 | Heavy Atoms: 55 | QED Weighted: 0.21 | Np Likeness Score: 0.65 |
| 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):