ID: ALA4871144
PubChem CID: 155817657
Max Phase: Preclinical
Molecular Formula: C43H55NO11
Molecular Weight: 761.91
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)OC[C@@H](O)[C@H](O)COc3cccc2c3)cc1OC
Standard InChI: InChI=1S/C43H55NO11/c1-49-36-19-17-27(21-37(36)50-2)16-18-35-29-13-10-14-31(22-29)53-25-33(45)34(46)26-54-39-24-30(23-38(51-3)41(39)52-4)40(28-11-6-5-7-12-28)42(47)44-20-9-8-15-32(44)43(48)55-35/h10,13-14,17,19,21-24,28,32-35,40,45-46H,5-9,11-12,15-16,18,20,25-26H2,1-4H3/t32-,33+,34+,35+,40-/m0/s1
Standard InChI Key: KMMZNLFAOHLXKG-NXKLTUDVSA-N
Molfile:
RDKit 2D
55 60 0 0 0 0 0 0 0 0999 V2000
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6.0951 -12.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0954 -12.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.6020 -14.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2973 -14.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0048 -14.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0039 -13.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2903 -12.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5977 -13.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7038 -12.9055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3976 -13.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2864 -12.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9963 -11.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7959 -15.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7969 -16.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5066 -16.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2166 -16.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2126 -15.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9097 -16.9449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9255 -17.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0158 -18.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8184 -18.1657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5253 -17.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8200 -18.9828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1112 -17.0455 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
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8 9 1 0
9 10 1 0
10 11 1 0
10 12 2 0
11 13 1 6
13 14 1 0
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15 16 1 0
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19 20 2 0
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22 28 1 0
27 29 1 0
3 30 1 0
30 31 1 0
30 32 1 6
32 33 1 0
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34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
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37 40 1 0
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28 51 1 0
29 52 1 0
52 53 1 0
53 50 1 0
52 54 1 6
53 55 1 6
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: 761.91 | Molecular Weight (Monoisotopic): 761.3775 | AlogP: 6.18 | #Rotatable Bonds: 8 |
| Polar Surface Area: 142.45 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.04 | CX Basic pKa: ┄ | CX LogP: 5.95 | CX LogD: 5.95 |
| Aromatic Rings: 3 | Heavy Atoms: 55 | QED Weighted: 0.25 | Np Likeness Score: 0.80 |
| 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):