ID: ALA4853042
PubChem CID: 164617421
Max Phase: Preclinical
Molecular Formula: C46H61NO10
Molecular Weight: 787.99
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCCOCCCCOc3cccc2c3)cc1OC
Standard InChI: InChI=1S/C46H61NO10/c1-50-39-22-20-32(28-40(39)51-2)19-21-38-34-16-12-17-36(29-34)55-26-11-10-24-54-25-13-27-56-44-41(52-3)30-35(31-42(44)53-4)43(33-14-6-5-7-15-33)45(48)47-23-9-8-18-37(47)46(49)57-38/h12,16-17,20,22,28-31,33,37-38,43H,5-11,13-15,18-19,21,23-27H2,1-4H3/t37-,38+,43-/m0/s1
Standard InChI Key: JLQNKNFGAZQZLQ-FDHYQTMZSA-N
Molfile:
RDKit 2D
57 62 0 0 0 0 0 0 0 0999 V2000
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5.6620 -23.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9618 -22.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.9188 -23.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2097 -24.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3530 -23.9582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0510 -24.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9150 -23.1368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6290 -22.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3791 -26.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3801 -27.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0939 -28.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8122 -27.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.5176 -28.0513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9731 -29.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8492 -29.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5334 -28.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8692 -30.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1717 -30.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9765 -30.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4542 -30.1123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7567 -30.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
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56 57 1 0
57 55 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: 787.99 | Molecular Weight (Monoisotopic): 787.4295 | AlogP: 8.64 | #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: 7.80 | CX LogD: 7.80 |
| Aromatic Rings: 3 | Heavy Atoms: 57 | QED Weighted: 0.21 | Np Likeness Score: 0.40 |
| 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):