ID: ALA4862808
PubChem CID: 164621282
Max Phase: Preclinical
Molecular Formula: C45H57NO10
Molecular Weight: 771.95
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)OCCOC/C=C/COc3cccc2c3)cc1OC
Standard InChI: InChI=1S/C45H57NO10/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/h10-12,15-16,19,21,27-30,32,36-37,42H,5-9,13-14,17-18,20,22-26H2,1-4H3/b11-10+/t36-,37+,42-/m0/s1
Standard InChI Key: WAUBVJRWQJBYNY-SGYAFFFDSA-N
Molfile:
RDKit 2D
56 61 0 0 0 0 0 0 0 0999 V2000
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22.3101 -8.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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21.6021 -7.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 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: 771.95 | Molecular Weight (Monoisotopic): 771.3982 | AlogP: 8.03 | #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: 7.69 | CX LogD: 7.69 |
| Aromatic Rings: 3 | Heavy Atoms: 56 | 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):