ID: ALA4877265
Max Phase: Preclinical
Molecular Formula: C43H69NO12
Molecular Weight: 792.02
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
Standard InChI: InChI=1S/C43H69NO12/c1-10-12-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1
Standard InChI Key: DFIKWBQVULJPJS-NURRSENYSA-N
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 792.02 | Molecular Weight (Monoisotopic): 791.4820 | AlogP: 4.47 | #Rotatable Bonds: 7 |
| Polar Surface Area: 178.36 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.96 | CX Basic pKa: | CX LogP: 5.45 | CX LogD: 5.45 |
| Aromatic Rings: 0 | Heavy Atoms: 56 | QED Weighted: 0.19 | Np Likeness Score: 1.43 |
References
| 1. Jung JA, Lee HJ, Song MC, Hwangbo A, Beom JY, Lee SJ, Park DJ, Oh JH, Ha SJ, Cheong E, Yoon YJ.. (2021) Biosynthesis of Nonimmunosuppressive ProlylFK506 Analogues with Neurite Outgrowth and Synaptogenic Activity., 84 (2.0): [PMID:33534559] [10.1021/acs.jnatprod.0c00767] |
Source
Source(1):