ID: ALA4866742
PubChem CID: 164620146
Max Phase: Preclinical
Molecular Formula: C45H57NO11
Molecular Weight: 787.95
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)OCCOCC(=O)CCOc3cccc2c3)cc1OC
Standard InChI: InChI=1S/C45H57NO11/c1-50-38-19-17-30(25-39(38)51-2)16-18-37-32-13-10-14-35(26-32)55-22-20-34(47)29-54-23-24-56-41-28-33(27-40(52-3)43(41)53-4)42(31-11-6-5-7-12-31)44(48)46-21-9-8-15-36(46)45(49)57-37/h10,13-14,17,19,25-28,31,36-37,42H,5-9,11-12,15-16,18,20-24,29H2,1-4H3/t36-,37+,42-/m0/s1
Standard InChI Key: NTCMRSFHPJYIPB-FMXQOUBESA-N
Molfile:
RDKit 2D
57 62 0 0 0 0 0 0 0 0999 V2000
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20.9612 -14.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2598 -13.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2600 -12.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5557 -11.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8504 -12.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8497 -13.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5544 -13.5887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.5566 -14.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8500 -14.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.1349 -13.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4343 -13.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7253 -13.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7256 -14.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4349 -14.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.1389 -16.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1408 -16.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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19.5673 -16.8584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5619 -16.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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22.3949 -14.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0917 -14.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7997 -14.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5032 -14.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2190 -14.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2181 -13.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4962 -13.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7954 -13.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9221 -13.1738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.6242 -13.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4924 -12.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.2105 -11.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9647 -16.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9657 -16.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6837 -17.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4019 -16.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3979 -16.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0991 -17.2544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1557 -18.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9872 -18.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0951 -18.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3854 -18.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3814 -19.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9873 -19.3048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6950 -19.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0931 -19.6954 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
28 50 1 0
29 51 1 0
49 52 1 0
52 53 1 0
53 54 1 0
51 55 1 0
54 56 1 0
55 56 1 0
54 57 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: 787.95 | Molecular Weight (Monoisotopic): 787.3932 | AlogP: 7.43 | #Rotatable Bonds: 8 |
| Polar Surface Area: 128.29 | Molecular Species: NEUTRAL | HBA: 11 | HBD: ┄ |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 7.08 | CX LogD: 7.08 |
| Aromatic Rings: 3 | Heavy Atoms: 57 | QED Weighted: 0.21 | Np Likeness Score: 0.51 |
| 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):