ID: ALA4850750
PubChem CID: 164612170
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(OC)c(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)55-26-11-10-24-54-25-13-27-56-42-31-35(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/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: PWZDMYVESVBPLA-FDHYQTMZSA-N
Molfile:
RDKit 2D
57 62 0 0 0 0 0 0 0 0999 V2000
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5.0347 -22.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.2296 -23.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5370 -24.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6431 -23.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3369 -24.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2258 -22.8809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9356 -22.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7352 -26.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7362 -27.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4459 -27.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1559 -27.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1519 -26.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8490 -27.7294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9551 -28.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7577 -28.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1567 -29.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7578 -29.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4573 -30.1634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8601 -28.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8603 -30.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5651 -28.9403 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
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55 57 1 0
56 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: 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: 0.43 |
| 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):