ID: ALA4864747
PubChem CID: 164623202
Max Phase: Preclinical
Molecular Formula: C44H55NO9
Molecular Weight: 741.92
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)OCC/C=C/COc3cccc2c3)cc1OC
Standard InChI: InChI=1S/C44H55NO9/c1-48-37-22-20-30(26-38(37)49-2)19-21-36-32-16-13-17-34(27-32)52-24-11-6-12-25-53-40-29-33(28-39(50-3)42(40)51-4)41(31-14-7-5-8-15-31)43(46)45-23-10-9-18-35(45)44(47)54-36/h6,11,13,16-17,20,22,26-29,31,35-36,41H,5,7-10,12,14-15,18-19,21,23-25H2,1-4H3/b11-6+/t35-,36+,41-/m0/s1
Standard InChI Key: YBURQPQNUVSQHI-LCWXHYGYSA-N
Molfile:
RDKit 2D
54 59 0 0 0 0 0 0 0 0999 V2000
38.3121 -12.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.6009 -13.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.6022 -14.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.9008 -12.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.9010 -12.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1967 -11.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4914 -12.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4907 -12.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1954 -13.3246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36.1976 -14.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4910 -14.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.9106 -14.5525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.7739 -14.1539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7759 -13.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0753 -12.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3663 -13.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.3666 -14.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0758 -14.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4933 -15.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7799 -15.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7818 -16.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5035 -17.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.2083 -16.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.2029 -15.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0791 -17.0078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.3664 -16.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.9139 -16.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.5069 -17.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.9155 -17.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.3196 -14.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.3209 -15.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.0359 -14.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.7327 -14.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.4407 -14.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.1442 -14.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.8599 -14.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.8591 -13.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.1372 -12.9132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.4364 -13.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.5631 -12.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43.2652 -13.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.1334 -12.0923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41.8515 -11.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.6057 -15.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.6067 -16.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.3246 -16.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.0429 -16.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.0389 -15.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.7401 -16.9903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.7600 -17.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7967 -18.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.6282 -18.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.3433 -17.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.0601 -18.2207 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
49 50 1 0
28 51 1 0
29 52 1 0
52 53 1 0
50 54 1 0
53 54 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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| 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: 741.92 | Molecular Weight (Monoisotopic): 741.3877 | AlogP: 8.40 | #Rotatable Bonds: 8 |
| Polar Surface Area: 101.99 | Molecular Species: NEUTRAL | HBA: 9 | HBD: ┄ |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 8.02 | CX LogD: 8.02 |
| Aromatic Rings: 3 | Heavy Atoms: 54 | QED Weighted: 0.17 | Np Likeness Score: 0.73 |
| 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):