ID: ALA4877731
PubChem CID: 164628280
Max Phase: Preclinical
Molecular Formula: C46H59NO10
Molecular Weight: 785.98
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)OCCCOC/C=C\COc3cccc2c3)cc1OC
Standard InChI: InChI=1S/C46H59NO10/c1-50-39-22-20-32(28-40(39)51-2)19-21-38-34-16-12-17-36(29-34)55-26-11-10-24-54-25-13-27-56-42-31-35(30-41(52-3)44(42)53-4)43(33-14-6-5-7-15-33)45(48)47-23-9-8-18-37(47)46(49)57-38/h10-12,16-17,20,22,28-31,33,37-38,43H,5-9,13-15,18-19,21,23-27H2,1-4H3/b11-10-/t37-,38+,43-/m0/s1
Standard InChI Key: KSVMHCAVVOAVDP-ZCBFIPOHSA-N
Molfile:
RDKit 2D
57 62 0 0 0 0 0 0 0 0999 V2000
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39.3179 -13.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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40.0066 -12.5133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.7165 -12.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.5161 -16.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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33.7360 -18.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.5386 -18.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.6259 -18.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.3233 -18.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.3193 -19.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.6178 -19.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9163 -19.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.9188 -18.5675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
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4 2 1 1
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55 56 1 0
56 57 1 0
51 57 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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| 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: 785.98 | Molecular Weight (Monoisotopic): 785.4139 | AlogP: 8.42 | #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: 7.75 | CX LogD: 7.75 |
| Aromatic Rings: 3 | Heavy Atoms: 57 | QED Weighted: 0.16 | Np Likeness Score: 0.61 |
| 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):