ID: ALA4862282
PubChem CID: 164623611
Max Phase: Preclinical
Molecular Formula: C45H59NO10
Molecular Weight: 773.96
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)OCCOCCCCOc3cccc2c3)cc1OC
Standard InChI: InChI=1S/C45H59NO10/c1-49-38-21-19-31(27-39(38)50-2)18-20-37-33-15-12-16-35(28-33)54-24-11-10-23-53-25-26-55-41-30-34(29-40(51-3)43(41)52-4)42(32-13-6-5-7-14-32)44(47)46-22-9-8-17-36(46)45(48)56-37/h12,15-16,19,21,27-30,32,36-37,42H,5-11,13-14,17-18,20,22-26H2,1-4H3/t36-,37+,42-/m0/s1
Standard InChI Key: OMGPIDRAHNFBAN-FMXQOUBESA-N
Molfile:
RDKit 2D
56 61 0 0 0 0 0 0 0 0999 V2000
6.9534 -13.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2422 -13.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2435 -14.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5421 -13.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5423 -12.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8380 -11.9524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1327 -12.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1320 -13.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8367 -13.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8389 -14.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1324 -14.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5519 -14.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4153 -14.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4172 -13.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7166 -13.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0076 -13.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0079 -14.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7172 -14.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1346 -15.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4212 -16.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4231 -16.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1449 -17.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8496 -16.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8442 -16.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7205 -17.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0077 -16.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5553 -17.2593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1482 -18.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5568 -18.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9610 -14.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9622 -15.6212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6772 -14.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3740 -14.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0820 -14.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7855 -14.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5013 -14.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5004 -13.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7785 -13.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0777 -13.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2044 -13.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9065 -13.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7747 -12.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4928 -11.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2470 -16.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2480 -16.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9660 -17.2568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6842 -16.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6802 -16.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3814 -17.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4380 -18.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2695 -18.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3774 -18.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6677 -18.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6637 -19.2898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2696 -19.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9773 -19.7092 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
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
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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: 773.96 | Molecular Weight (Monoisotopic): 773.4139 | AlogP: 8.25 | #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: 7.74 | CX LogD: 7.74 |
| Aromatic Rings: 3 | Heavy Atoms: 56 | QED Weighted: 0.21 | Np Likeness Score: 0.43 |
| 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):