ID: ALA4870008
PubChem CID: 164621520
Max Phase: Preclinical
Molecular Formula: C44H57NO9
Molecular Weight: 743.94
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)OCCCCCOc3cccc2c3)cc1OC
Standard InChI: InChI=1S/C44H57NO9/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/h13,16-17,20,22,26-29,31,35-36,41H,5-12,14-15,18-19,21,23-25H2,1-4H3/t35-,36+,41-/m0/s1
Standard InChI Key: AFNJECWRDDBTHD-KLBQNTFLSA-N
Molfile:
RDKit 2D
54 59 0 0 0 0 0 0 0 0999 V2000
21.9600 -23.9540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2488 -24.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2501 -25.1892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5487 -23.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5489 -23.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8446 -22.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1393 -23.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1386 -23.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8433 -24.3690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.8455 -25.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1390 -25.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5585 -25.5970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4219 -25.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4238 -24.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7232 -23.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0142 -24.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0145 -25.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7238 -25.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1412 -26.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4278 -26.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4297 -27.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1515 -28.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8562 -27.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8509 -26.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7271 -28.0523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0143 -27.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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19.1548 -28.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5634 -28.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9676 -25.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9688 -26.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6838 -25.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3806 -25.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0886 -25.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7921 -25.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5079 -25.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5070 -24.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7851 -23.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0843 -24.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2110 -23.9541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9131 -24.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7813 -23.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.4994 -22.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2536 -26.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2546 -27.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9726 -28.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6908 -27.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6868 -26.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3880 -28.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4080 -28.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4446 -29.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2761 -29.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9912 -28.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7080 -29.2651 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 1 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: 743.94 | Molecular Weight (Monoisotopic): 743.4033 | AlogP: 8.62 | #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: 8.23 | CX LogD: 8.23 |
| Aromatic Rings: 3 | Heavy Atoms: 54 | QED Weighted: 0.21 | 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):